============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 7 0.900 70.917 -34.877 26.198 -99.200 -91.000 TYR 8 0.840 77.406 -37.414 30.087 -99.200 -91.000 HIS 11 0.900 75.820 -44.355 21.220 -99.200 -91.000 TRP 17 1.040 84.597 -56.509 19.916 -99.200 -91.000 TRP6 17 1.020 84.283 -58.700 19.079 -99.200 -91.000 TRP 20 1.040 95.152 -59.104 17.539 -99.200 -91.000 TRP6 20 1.020 97.086 -59.524 18.833 -99.200 -91.000 PHE 21 1.000 99.024 -55.356 8.394 -99.200 -91.000 PHE 22 1.000 100.868 -62.852 8.607 -99.200 -91.000 TRP 30 1.040 100.866 -66.981 10.939 -99.200 -91.000 TRP6 30 1.020 99.573 -66.688 12.898 -99.200 -91.000 PHE 40 1.000 86.747 -51.792 18.404 -99.200 -91.000 PHE 46 1.000 83.659 -50.740 13.768 -99.200 -91.000 TRP 47 1.040 81.228 -46.574 12.971 -99.200 -91.000 TRP6 47 1.020 81.386 -47.676 10.885 -99.200 -91.000 TYR 50 0.840 85.872 -49.690 8.155 -99.200 -91.000 HIS 52 0.900 93.367 -45.193 12.330 -99.200 -91.000 TYR 65 0.840 93.221 -54.390 7.989 -99.200 -91.000 PHE 68 1.000 90.165 -63.908 16.315 -99.200 -91.000 TRP 76 1.040 94.855 -72.497 13.601 -99.200 -91.000 TRP6 76 1.020 96.716 -73.138 12.285 -99.200 -91.000 TRP 87 1.040 80.100 -70.938 10.611 -99.200 -91.000 TRP6 87 1.020 78.990 -72.640 9.399 -99.200 -91.000 PHE 103 1.000 80.474 -60.793 0.530 -99.200 -91.000 TRP 104 1.040 87.403 -56.792 7.407 -99.200 -91.000 TRP6 104 1.020 87.670 -58.729 8.754 -99.200 -91.000 PHE 116 1.000 76.857 -64.027 14.447 -99.200 -91.000 TYR 119 0.840 72.548 -70.092 19.880 -99.200 -91.000 TRP 140 1.040 89.278 -67.914 13.041 -99.200 -91.000 TRP6 140 1.020 91.423 -68.413 13.924 -99.200 -91.000 HIS 152 0.900 71.192 -68.511 15.917 -99.200 -91.000 TYR 157 0.840 80.073 -64.416 8.293 -99.200 -91.000 TYR 171 0.840 82.726 -74.323 12.498 -99.200 -91.000 HIS 174 0.900 90.486 -72.456 13.692 -99.200 -91.000 PHE 189 1.000 78.838 -78.386 12.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wkwA1 GLU 27 HA 0.01 -0.10 0.21 -0.75 4.29 3.65 1wkwA1 GLU 27 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 1wkwA1 GLU 27 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.90 1wkwA1 GLU 27 HG2 0.01 0.07 0.07 -0.04 2.34 2.44 1wkwA1 GLU 27 HG3 0.01 -0.06 0.04 -0.04 2.34 2.29 1wkwA1 VAL 28 H 0.01 0.05 0.10 -0.55 8.24 7.85 1wkwA1 VAL 28 HA 0.00 0.16 0.76 -0.75 4.13 4.30 1wkwA1 VAL 28 HB 0.04 -0.08 0.17 -0.04 2.12 2.21 1wkwA1 VAL 28 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.92 1wkwA1 VAL 28 HG23 0.03 0.05 -0.03 -0.04 0.95 0.95 1wkwA1 ALA 29 H 0.01 0.06 0.12 -0.55 8.40 8.05 1wkwA1 ALA 29 HA 0.04 0.14 0.54 -0.75 4.34 4.30 1wkwA1 ALA 29 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1wkwA1 ASN 30 H 0.10 0.13 0.13 -0.55 8.53 8.34 1wkwA1 ASN 30 HA -0.03 0.24 0.72 -0.75 4.76 4.94 1wkwA1 ASN 30 HB2 -0.17 0.07 0.08 -0.04 2.88 2.82 1wkwA1 ASN 30 HB3 -0.66 -0.03 0.15 -0.04 2.79 2.21 1wkwA1 ASN 30 HD21 -0.18 0.01 -0.00 -0.04 7.03 6.81 1wkwA1 ASN 30 HD22 -0.22 0.04 0.01 -0.04 7.74 7.53 1wkwA1 PRO 31 HA -0.70 0.01 0.44 -0.51 4.44 3.68 1wkwA1 PRO 31 HB2 -0.19 0.09 0.03 -0.04 2.28 2.17 1wkwA1 PRO 31 HB3 -0.17 0.07 0.13 -0.04 2.02 2.01 1wkwA1 PRO 31 HG2 -0.11 -0.10 0.15 -0.04 2.03 1.92 1wkwA1 PRO 31 HG3 -0.08 0.10 0.11 -0.04 2.03 2.12 1wkwA1 PRO 31 HD2 -0.08 0.09 0.27 -0.04 3.68 3.92 1wkwA1 PRO 31 HD3 -0.02 0.25 0.25 -0.04 3.65 4.09 1wkwA1 GLU 32 H -0.15 0.14 -0.04 -0.55 8.60 8.01 1wkwA1 GLU 32 HA -0.11 0.11 0.32 -0.75 4.29 3.87 1wkwA1 GLU 32 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 1wkwA1 GLU 32 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.87 1wkwA1 GLU 32 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.33 1wkwA1 GLU 32 HG3 0.16 0.03 -0.24 -0.04 2.34 2.25 1wkwA1 HIS 33 H -0.03 0.15 -0.69 -0.55 8.41 7.29 1wkwA1 HIS 33 HA 0.03 0.09 0.55 -0.75 4.63 4.54 1wkwA1 HIS 33 HB2 0.17 0.24 0.15 -0.04 3.26 3.78 1wkwA1 HIS 33 HB3 0.11 -0.03 0.03 -0.04 3.20 3.27 1wkwA1 HIS 33 HD2 0.02 0.01 -0.25 -0.04 6.97 6.71 1wkwA1 HIS 33 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 1wkwA1 TYR 34 H -0.16 0.21 0.09 -0.55 8.29 7.88 1wkwA1 TYR 34 HA 0.04 0.23 1.01 -0.75 4.56 5.09 1wkwA1 TYR 34 HB2 0.03 -0.03 0.06 -0.04 3.06 3.07 1wkwA1 TYR 34 HB3 0.05 -0.02 -0.16 -0.04 2.98 2.81 1wkwA1 TYR 34 HD2 0.03 0.01 -0.15 -0.04 7.15 7.00 1wkwA1 TYR 34 HE2 -0.00 -0.04 -0.38 -0.04 6.85 6.38 1wkwA1 ILE 35 H -0.63 0.58 0.25 -0.55 8.25 7.90 1wkwA1 ILE 35 HA -0.15 0.07 0.68 -0.75 4.18 4.02 1wkwA1 ILE 35 HB -0.20 -0.03 0.12 -0.04 1.89 1.74 1wkwA1 ILE 35 HG12 -0.27 -0.15 -0.06 -0.04 1.49 0.97 1wkwA1 ILE 35 HG13 -0.30 0.03 -0.17 -0.04 1.21 0.74 1wkwA1 ILE 35 HG23 -0.82 0.00 0.09 -0.04 0.93 0.16 1wkwA1 ILE 35 HD13 -0.14 0.07 -0.04 -0.04 0.88 0.73 1wkwA1 LYS 36 H -0.05 0.05 0.16 -0.55 8.42 8.03 1wkwA1 LYS 36 HA -0.05 0.12 0.48 -0.75 4.32 4.12 1wkwA1 LYS 36 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 1wkwA1 LYS 36 HB3 0.07 -0.13 -0.00 -0.04 1.79 1.68 1wkwA1 LYS 36 HG2 0.08 -0.00 0.04 -0.04 1.46 1.54 1wkwA1 LYS 36 HG3 0.05 0.11 0.04 -0.04 1.46 1.62 1wkwA1 LYS 36 HD2 0.10 -0.18 -0.01 -0.04 1.69 1.56 1wkwA1 LYS 36 HD3 0.08 0.05 -0.01 -0.04 1.68 1.75 1wkwA1 LYS 36 HE2 0.06 0.08 0.01 -0.04 2.99 3.10 1wkwA1 LYS 36 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1wkwA1 HIS 37 H 0.17 -0.02 0.15 -0.55 8.41 8.17 1wkwA1 HIS 37 HA 0.02 0.29 0.73 -0.75 4.63 4.91 1wkwA1 HIS 37 HB2 0.06 -0.27 0.28 -0.04 3.26 3.29 1wkwA1 HIS 37 HB3 0.03 0.13 0.09 -0.04 3.20 3.40 1wkwA1 HIS 37 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 1wkwA1 HIS 37 HE1 0.03 0.06 -0.00 -0.04 7.75 7.79 1wkwA1 PRO 38 HA 0.09 0.17 0.62 -0.51 4.44 4.80 1wkwA1 PRO 38 HB2 0.04 0.14 0.02 -0.04 2.28 2.43 1wkwA1 PRO 38 HB3 0.03 -0.03 0.12 -0.04 2.02 2.10 1wkwA1 PRO 38 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 1wkwA1 PRO 38 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1wkwA1 PRO 38 HD2 -0.00 0.02 0.30 -0.04 3.68 3.96 1wkwA1 PRO 38 HD3 -0.04 0.39 0.29 -0.04 3.65 4.25 1wkwA1 LEU 39 H 0.11 0.42 0.11 -0.55 8.37 8.46 1wkwA1 LEU 39 HA 0.09 0.17 0.73 -0.75 4.35 4.58 1wkwA1 LEU 39 HB2 0.22 0.10 -0.08 -0.04 1.64 1.85 1wkwA1 LEU 39 HB3 0.22 0.03 0.11 -0.04 1.64 1.96 1wkwA1 LEU 39 HG 0.17 -0.17 -0.40 -0.04 1.64 1.20 1wkwA1 LEU 39 HD13 0.36 -0.01 -0.21 -0.04 0.93 1.04 1wkwA1 LEU 39 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.74 1wkwA1 GLN 40 H 0.12 0.21 0.13 -0.55 8.47 8.38 1wkwA1 GLN 40 HA 0.04 0.04 0.38 -0.75 4.36 4.08 1wkwA1 GLN 40 HB2 0.07 0.03 0.11 -0.04 2.15 2.31 1wkwA1 GLN 40 HB3 0.15 -0.02 0.15 -0.04 2.02 2.26 1wkwA1 GLN 40 HG2 0.06 -0.00 -0.04 -0.04 2.40 2.38 1wkwA1 GLN 40 HG3 0.02 0.01 -0.22 -0.04 2.39 2.17 1wkwA1 GLN 40 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1wkwA1 GLN 40 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 1wkwA1 ASN 41 H 0.20 0.11 -0.02 -0.55 8.53 8.27 1wkwA1 ASN 41 HA -0.11 0.22 0.94 -0.75 4.76 5.06 1wkwA1 ASN 41 HB2 -0.76 -0.02 -0.08 -0.04 2.88 1.98 1wkwA1 ASN 41 HB3 -0.49 0.02 0.11 -0.04 2.79 2.38 1wkwA1 ASN 41 HD21 -0.10 0.00 -0.03 -0.04 7.03 6.86 1wkwA1 ASN 41 HD22 -0.20 -0.00 0.03 -0.04 7.74 7.53 1wkwA1 ARG 42 H -0.23 0.14 0.19 -0.55 8.46 8.01 1wkwA1 ARG 42 HA -0.09 0.18 0.81 -0.75 4.34 4.49 1wkwA1 ARG 42 HB2 -0.06 0.01 0.06 -0.04 1.90 1.86 1wkwA1 ARG 42 HB3 -0.13 -0.02 0.18 -0.04 1.80 1.79 1wkwA1 ARG 42 HG2 -0.10 -0.08 -0.14 -0.04 1.67 1.31 1wkwA1 ARG 42 HG3 -0.14 0.12 -0.02 -0.04 1.67 1.59 1wkwA1 ARG 42 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.05 1wkwA1 ARG 42 HD3 -0.01 -0.05 -0.13 -0.04 3.22 2.99 1wkwA1 TRP 43 H -0.38 0.60 0.41 -0.55 7.97 8.05 1wkwA1 TRP 43 HA -0.14 0.19 1.09 -0.75 4.62 5.00 1wkwA1 TRP 43 HB2 -1.17 -0.03 0.02 -0.04 3.23 2.00 1wkwA1 TRP 43 HB3 -0.17 0.02 -0.04 -0.04 3.23 3.00 1wkwA1 TRP 43 HD1 -0.27 0.07 -0.03 -0.04 7.22 6.96 1wkwA1 TRP 43 HE1 -0.07 -0.05 -0.05 -0.04 10.20 9.99 1wkwA1 TRP 43 HE3 0.00 -0.01 -0.46 -0.04 7.59 7.08 1wkwA1 TRP 43 HZ2 -0.05 0.10 -0.09 -0.04 7.44 7.36 1wkwA1 TRP 43 HZ3 -0.09 0.02 -0.16 -0.04 7.13 6.85 1wkwA1 TRP 43 HH2 -0.03 0.02 -0.12 -0.04 7.19 7.02 1wkwA1 ALA 44 H 0.27 0.67 0.33 -0.55 8.40 9.12 1wkwA1 ALA 44 HA 0.02 0.19 1.12 -0.75 4.34 4.92 1wkwA1 ALA 44 HB3 0.08 -0.00 -0.01 -0.04 1.41 1.43 1wkwA1 LEU 45 H 0.06 0.70 0.42 -0.55 8.37 9.01 1wkwA1 LEU 45 HA 0.37 0.28 1.13 -0.75 4.35 5.38 1wkwA1 LEU 45 HB2 0.28 -0.02 0.04 -0.04 1.64 1.91 1wkwA1 LEU 45 HB3 0.15 -0.06 0.23 -0.04 1.64 1.92 1wkwA1 LEU 45 HG 0.25 0.05 -0.25 -0.04 1.64 1.65 1wkwA1 LEU 45 HD13 0.28 0.01 -0.03 -0.04 0.93 1.15 1wkwA1 LEU 45 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1wkwA1 TRP 46 H 0.58 0.68 0.47 -0.55 7.97 9.15 1wkwA1 TRP 46 HA 0.13 0.13 1.14 -0.75 4.62 5.26 1wkwA1 TRP 46 HB2 0.05 -0.04 0.07 -0.04 3.23 3.27 1wkwA1 TRP 46 HB3 0.01 0.05 -0.07 -0.04 3.23 3.18 1wkwA1 TRP 46 HD1 0.14 0.26 -0.02 -0.04 7.22 7.57 1wkwA1 TRP 46 HE1 0.05 0.05 -0.11 -0.04 10.20 10.15 1wkwA1 TRP 46 HE3 -0.04 0.05 -0.47 -0.04 7.59 7.09 1wkwA1 TRP 46 HZ2 -0.01 -0.03 -0.15 -0.04 7.44 7.22 1wkwA1 TRP 46 HZ3 -0.03 0.06 -0.14 -0.04 7.13 6.98 1wkwA1 TRP 46 HH2 -0.01 -0.01 -0.09 -0.04 7.19 7.04 1wkwA1 PHE 47 H 0.36 0.95 0.42 -0.55 8.34 9.52 1wkwA1 PHE 47 HA 0.20 0.24 1.23 -0.75 4.62 5.54 1wkwA1 PHE 47 HB2 0.17 -0.05 -0.02 -0.04 3.15 3.21 1wkwA1 PHE 47 HB3 0.07 0.02 0.09 -0.04 3.06 3.20 1wkwA1 PHE 47 HD2 -0.11 -0.03 -0.10 -0.04 7.28 7.00 1wkwA1 PHE 47 HE2 -0.26 -0.07 -0.09 -0.04 7.38 6.92 1wkwA1 PHE 47 HZ -0.13 -0.08 0.04 -0.04 7.32 7.11 1wkwA1 PHE 48 H -0.79 0.56 0.42 -0.55 8.34 7.97 1wkwA1 PHE 48 HA -0.38 0.44 1.12 -0.75 4.62 5.05 1wkwA1 PHE 48 HB2 -0.38 -0.02 -0.07 -0.04 3.15 2.64 1wkwA1 PHE 48 HB3 -0.41 -0.16 0.19 -0.04 3.06 2.64 1wkwA1 PHE 48 HD2 -0.53 -0.02 -0.17 -0.04 7.28 6.51 1wkwA1 PHE 48 HE2 -0.55 0.08 -0.02 -0.04 7.38 6.85 1wkwA1 PHE 48 HZ -0.05 -0.13 -0.04 -0.04 7.32 7.07 1wkwA1 LYS 49 H -1.04 0.55 0.26 -0.55 8.42 7.63 1wkwA1 LYS 49 HA -0.36 0.09 0.93 -0.75 4.32 4.22 1wkwA1 LYS 49 HB2 0.24 -0.01 -0.07 -0.04 1.87 1.99 1wkwA1 LYS 49 HB3 -0.18 0.03 0.14 -0.04 1.79 1.73 1wkwA1 LYS 49 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1wkwA1 LYS 49 HG3 -0.13 0.23 -0.20 -0.04 1.46 1.31 1wkwA1 LYS 49 HD2 -0.04 -0.05 0.07 -0.04 1.69 1.63 1wkwA1 LYS 49 HD3 0.15 -0.04 0.04 -0.04 1.68 1.79 1wkwA1 LYS 49 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 1wkwA1 LYS 49 HE3 -0.02 0.08 -0.01 -0.04 2.99 3.00 1wkwA1 ASN 50 H -0.18 0.15 -0.03 -0.55 8.53 7.93 1wkwA1 ASN 50 HA -0.28 0.02 0.49 -0.75 4.76 4.24 1wkwA1 ASN 50 HB2 0.17 0.20 0.17 -0.04 2.88 3.38 1wkwA1 ASN 50 HB3 0.01 0.06 0.06 -0.04 2.79 2.87 1wkwA1 ASN 50 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 1wkwA1 ASN 50 HD22 0.04 0.09 -0.05 -0.04 7.74 7.78 1wkwA1 ASP 51 H -0.03 -0.41 0.30 -0.55 8.40 7.71 1wkwA1 ASP 51 HA -0.04 0.18 0.53 -0.75 4.63 4.55 1wkwA1 ASP 51 HB2 -0.09 0.20 -0.14 -0.04 2.71 2.63 1wkwA1 ASP 51 HB3 -0.09 -0.05 -0.11 -0.04 2.70 2.41 1wkwA1 LYS 52 H 0.03 -0.22 0.22 -0.55 8.42 7.90 1wkwA1 LYS 52 HA 0.07 0.01 0.36 -0.75 4.32 4.01 1wkwA1 LYS 52 HB2 0.03 0.10 -0.19 -0.04 1.87 1.77 1wkwA1 LYS 52 HB3 0.04 0.04 0.23 -0.04 1.79 2.05 1wkwA1 LYS 52 HG2 0.08 0.01 0.09 -0.04 1.46 1.59 1wkwA1 LYS 52 HG3 0.07 -0.07 0.04 -0.04 1.46 1.45 1wkwA1 LYS 52 HD2 0.05 -0.00 0.01 -0.04 1.69 1.70 1wkwA1 LYS 52 HD3 0.04 0.04 -0.03 -0.04 1.68 1.68 1wkwA1 LYS 52 HE2 0.05 -0.01 0.03 -0.04 2.99 3.01 1wkwA1 LYS 52 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1wkwA1 SER 53 H 0.02 -0.08 -0.51 -0.55 8.46 7.34 1wkwA1 SER 53 HA 0.02 0.07 0.44 -0.75 4.49 4.26 1wkwA1 SER 53 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1wkwA1 SER 53 HB3 0.01 -0.06 0.18 -0.04 3.93 4.02 1wkwA1 LYS 54 H 0.03 0.21 0.06 -0.55 8.42 8.18 1wkwA1 LYS 54 HA 0.02 0.12 0.55 -0.75 4.32 4.26 1wkwA1 LYS 54 HB2 -0.03 -0.04 -0.16 -0.04 1.87 1.60 1wkwA1 LYS 54 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1wkwA1 LYS 54 HG2 -0.01 0.06 -0.83 -0.04 1.46 0.63 1wkwA1 LYS 54 HG3 -0.04 0.04 -0.19 -0.04 1.46 1.23 1wkwA1 LYS 54 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.60 1wkwA1 LYS 54 HD3 -0.00 0.07 0.11 -0.04 1.68 1.82 1wkwA1 LYS 54 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.91 1wkwA1 LYS 54 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 1wkwA1 THR 55 H 0.04 0.16 0.10 -0.55 8.28 8.02 1wkwA1 THR 55 HA 0.11 0.09 0.39 -0.75 4.39 4.21 1wkwA1 THR 55 HB 0.05 0.00 0.11 -0.04 4.32 4.45 1wkwA1 THR 55 HG23 0.13 -0.08 -0.05 -0.04 1.22 1.18 1wkwA1 TRP 56 H 0.29 0.16 0.18 -0.55 7.97 8.06 1wkwA1 TRP 56 HA 0.15 0.11 0.36 -0.75 4.62 4.50 1wkwA1 TRP 56 HB2 -0.00 0.04 0.14 -0.04 3.23 3.37 1wkwA1 TRP 56 HB3 -0.04 -0.06 0.11 -0.04 3.23 3.20 1wkwA1 TRP 56 HD1 -0.10 -0.00 0.00 -0.04 7.22 7.08 1wkwA1 TRP 56 HE1 -0.80 0.03 -0.07 -0.04 10.20 9.32 1wkwA1 TRP 56 HE3 -0.13 -0.07 -0.22 -0.04 7.59 7.13 1wkwA1 TRP 56 HZ2 -0.49 0.04 -0.07 -0.04 7.44 6.87 1wkwA1 TRP 56 HZ3 -0.27 -0.05 -0.14 -0.04 7.13 6.63 1wkwA1 TRP 56 HH2 -0.45 0.31 -0.03 -0.04 7.19 6.99 1wkwA1 GLN 57 H 0.28 0.03 -0.20 -0.55 8.47 8.04 1wkwA1 GLN 57 HA -0.18 0.10 0.35 -0.75 4.36 3.88 1wkwA1 GLN 57 HB2 0.19 -0.06 0.06 -0.04 2.15 2.30 1wkwA1 GLN 57 HB3 0.07 0.04 -0.07 -0.04 2.02 2.02 1wkwA1 GLN 57 HG2 0.03 0.07 -0.04 -0.04 2.40 2.42 1wkwA1 GLN 57 HG3 0.08 -0.01 0.01 -0.04 2.39 2.43 1wkwA1 GLN 57 HE21 0.06 0.01 -0.06 -0.04 6.97 6.94 1wkwA1 GLN 57 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 1wkwA1 ALA 58 H 0.00 0.12 -0.38 -0.55 8.40 7.60 1wkwA1 ALA 58 HA -0.03 0.14 0.49 -0.75 4.34 4.19 1wkwA1 ALA 58 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 1wkwA1 ASN 59 H -0.20 0.34 -0.34 -0.55 8.53 7.79 1wkwA1 ASN 59 HA -0.25 0.15 0.72 -0.75 4.76 4.63 1wkwA1 ASN 59 HB2 -0.55 0.02 0.05 -0.04 2.88 2.36 1wkwA1 ASN 59 HB3 -1.00 0.18 0.22 -0.04 2.79 2.15 1wkwA1 ASN 59 HD21 -0.06 -0.21 -0.08 -0.04 7.03 6.63 1wkwA1 ASN 59 HD22 -0.07 -0.03 -0.03 -0.04 7.74 7.56 1wkwA1 LEU 60 H -0.23 0.23 -0.42 -0.55 8.37 7.40 1wkwA1 LEU 60 HA -0.11 0.13 0.77 -0.75 4.35 4.39 1wkwA1 LEU 60 HB2 -0.72 -0.04 0.00 -0.04 1.64 0.84 1wkwA1 LEU 60 HB3 -0.29 0.25 0.20 -0.04 1.64 1.76 1wkwA1 LEU 60 HG -0.06 -0.04 -0.25 -0.04 1.64 1.25 1wkwA1 LEU 60 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.60 1wkwA1 LEU 60 HD23 -0.64 -0.03 -0.13 -0.04 0.89 0.05 1wkwA1 ARG 61 H 0.15 0.70 0.34 -0.55 8.46 9.09 1wkwA1 ARG 61 HA 0.17 0.11 0.92 -0.75 4.34 4.78 1wkwA1 ARG 61 HB2 0.12 0.03 0.05 -0.04 1.90 2.07 1wkwA1 ARG 61 HB3 0.05 0.07 0.02 -0.04 1.80 1.90 1wkwA1 ARG 61 HG2 0.00 0.01 -0.57 -0.04 1.67 1.07 1wkwA1 ARG 61 HG3 0.02 -0.04 -0.09 -0.04 1.67 1.53 1wkwA1 ARG 61 HD2 0.02 -0.07 0.04 -0.04 3.22 3.17 1wkwA1 ARG 61 HD3 0.07 -0.00 0.23 -0.04 3.22 3.47 1wkwA1 LEU 62 H -0.07 0.13 0.15 -0.55 8.37 8.04 1wkwA1 LEU 62 HA -0.76 0.04 0.62 -0.75 4.35 3.50 1wkwA1 LEU 62 HB2 -1.49 -0.03 0.04 -0.04 1.64 0.12 1wkwA1 LEU 62 HB3 -0.40 0.01 0.09 -0.04 1.64 1.30 1wkwA1 LEU 62 HG -0.37 0.09 -0.51 -0.04 1.64 0.81 1wkwA1 LEU 62 HD13 -1.02 0.01 -0.07 -0.04 0.93 -0.19 1wkwA1 LEU 62 HD23 -0.32 -0.02 -0.11 -0.04 0.89 0.40 1wkwA1 ILE 63 H -0.25 0.64 0.45 -0.55 8.25 8.53 1wkwA1 ILE 63 HA -0.03 0.16 0.90 -0.75 4.18 4.46 1wkwA1 ILE 63 HB 0.04 -0.01 0.26 -0.04 1.89 2.14 1wkwA1 ILE 63 HG12 0.09 0.03 -0.09 -0.04 1.49 1.48 1wkwA1 ILE 63 HG13 0.16 -0.02 -0.08 -0.04 1.21 1.23 1wkwA1 ILE 63 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 1wkwA1 ILE 63 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.93 1wkwA1 SER 64 H -0.04 0.31 0.40 -0.55 8.46 8.58 1wkwA1 SER 64 HA -0.05 0.09 0.49 -0.75 4.49 4.27 1wkwA1 SER 64 HB2 0.05 -0.05 0.22 -0.04 3.95 4.14 1wkwA1 SER 64 HB3 0.04 0.16 -0.16 -0.04 3.93 3.93 1wkwA1 LYS 65 H 0.05 0.18 0.23 -0.55 8.42 8.32 1wkwA1 LYS 65 HA 0.06 0.25 1.12 -0.75 4.32 5.00 1wkwA1 LYS 65 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1wkwA1 LYS 65 HB3 -0.05 0.05 0.19 -0.04 1.79 1.94 1wkwA1 LYS 65 HG2 -0.07 0.02 -0.05 -0.04 1.46 1.32 1wkwA1 LYS 65 HG3 -0.07 -0.09 -0.24 -0.04 1.46 1.02 1wkwA1 LYS 65 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.56 1wkwA1 LYS 65 HD3 -0.04 0.00 -0.09 -0.04 1.68 1.51 1wkwA1 LYS 65 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.80 1wkwA1 LYS 65 HE3 -0.12 0.01 -0.09 -0.04 2.99 2.75 1wkwA1 PHE 66 H -0.18 0.47 0.34 -0.55 8.34 8.42 1wkwA1 PHE 66 HA 0.08 0.03 0.48 -0.75 4.62 4.46 1wkwA1 PHE 66 HB2 0.11 -0.17 0.00 -0.04 3.15 3.06 1wkwA1 PHE 66 HB3 0.09 0.30 -0.19 -0.04 3.06 3.23 1wkwA1 PHE 66 HD2 0.14 -0.04 -0.34 -0.04 7.28 7.00 1wkwA1 PHE 66 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 1wkwA1 PHE 66 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 1wkwA1 ASP 67 H 0.24 0.13 0.12 -0.55 8.40 8.34 1wkwA1 ASP 67 HA 0.19 0.29 0.87 -0.75 4.63 5.22 1wkwA1 ASP 67 HB2 0.07 0.10 0.14 -0.04 2.71 2.97 1wkwA1 ASP 67 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 1wkwA1 THR 68 H 0.40 0.21 0.08 -0.55 8.28 8.43 1wkwA1 THR 68 HA 0.16 0.37 0.71 -0.75 4.39 4.88 1wkwA1 THR 68 HB 0.14 -0.02 -0.05 -0.04 4.32 4.35 1wkwA1 THR 68 HG23 0.11 0.02 -0.31 -0.04 1.22 0.99 1wkwA1 VAL 69 H 0.16 0.74 0.26 -0.55 8.24 8.84 1wkwA1 VAL 69 HA -0.00 0.11 0.45 -0.75 4.13 3.93 1wkwA1 VAL 69 HB 0.15 -0.08 0.18 -0.04 2.12 2.32 1wkwA1 VAL 69 HG13 0.17 0.01 -0.04 -0.04 0.97 1.07 1wkwA1 VAL 69 HG23 0.04 0.10 0.05 -0.04 0.95 1.11 1wkwA1 GLU 70 H 0.19 0.09 -0.01 -0.55 8.60 8.33 1wkwA1 GLU 70 HA 0.27 0.12 0.36 -0.75 4.29 4.30 1wkwA1 GLU 70 HB2 0.14 -0.07 0.08 -0.04 2.09 2.20 1wkwA1 GLU 70 HB3 0.13 0.09 -0.01 -0.04 1.99 2.16 1wkwA1 GLU 70 HG2 0.14 0.11 0.03 -0.04 2.34 2.58 1wkwA1 GLU 70 HG3 0.17 0.06 0.04 -0.04 2.34 2.57 1wkwA1 ASP 71 H 0.13 0.03 -0.28 -0.55 8.40 7.73 1wkwA1 ASP 71 HA 0.06 0.10 0.40 -0.75 4.63 4.44 1wkwA1 ASP 71 HB2 0.21 -0.10 0.10 -0.04 2.71 2.88 1wkwA1 ASP 71 HB3 0.17 0.10 0.10 -0.04 2.70 3.03 1wkwA1 PHE 72 H -0.02 0.34 -0.44 -0.55 8.34 7.68 1wkwA1 PHE 72 HA -1.36 0.03 0.39 -0.75 4.62 2.93 1wkwA1 PHE 72 HB2 -0.83 -0.02 0.07 -0.04 3.15 2.33 1wkwA1 PHE 72 HB3 -0.54 0.25 0.26 -0.04 3.06 2.99 1wkwA1 PHE 72 HD2 -1.42 0.01 -0.04 -0.04 7.28 5.79 1wkwA1 PHE 72 HE2 -1.78 -0.01 -0.07 -0.04 7.38 5.48 1wkwA1 PHE 72 HZ -0.97 0.00 -0.08 -0.04 7.32 6.23 1wkwA1 TRP 73 H 0.04 0.49 0.01 -0.55 7.97 7.96 1wkwA1 TRP 73 HA -0.45 0.00 0.40 -0.75 4.62 3.82 1wkwA1 TRP 73 HB2 -0.02 0.07 0.13 -0.04 3.23 3.38 1wkwA1 TRP 73 HB3 -0.04 -0.00 0.01 -0.04 3.23 3.15 1wkwA1 TRP 73 HD1 0.06 -0.03 -0.10 -0.04 7.22 7.12 1wkwA1 TRP 73 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.13 1wkwA1 TRP 73 HE3 -0.12 -0.03 0.02 -0.04 7.59 7.42 1wkwA1 TRP 73 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 1wkwA1 TRP 73 HZ3 -0.44 0.01 -0.05 -0.04 7.13 6.61 1wkwA1 TRP 73 HH2 -0.13 0.00 -0.04 -0.04 7.19 6.99 1wkwA1 ALA 74 H 0.07 0.47 -0.27 -0.55 8.40 8.12 1wkwA1 ALA 74 HA 0.09 0.02 0.35 -0.75 4.34 4.04 1wkwA1 ALA 74 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1wkwA1 LEU 75 H -0.11 0.43 -0.24 -0.55 8.37 7.90 1wkwA1 LEU 75 HA 0.26 0.03 0.39 -0.75 4.35 4.28 1wkwA1 LEU 75 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 1wkwA1 LEU 75 HB3 -0.30 0.14 0.19 -0.04 1.64 1.63 1wkwA1 LEU 75 HG -0.13 0.00 -0.29 -0.04 1.64 1.18 1wkwA1 LEU 75 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1wkwA1 LEU 75 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.88 1wkwA1 TYR 76 H -0.34 0.60 0.01 -0.55 8.29 8.01 1wkwA1 TYR 76 HA -0.28 -0.01 0.32 -0.75 4.56 3.83 1wkwA1 TYR 76 HB2 -1.02 -0.02 0.06 -0.04 3.06 2.04 1wkwA1 TYR 76 HB3 -0.29 0.02 0.10 -0.04 2.98 2.76 1wkwA1 TYR 76 HD2 0.02 0.01 -0.11 -0.04 7.15 7.02 1wkwA1 TYR 76 HE2 0.16 -0.04 -0.05 -0.04 6.85 6.88 1wkwA1 ASN 77 H 0.13 0.70 -0.20 -0.55 8.53 8.61 1wkwA1 ASN 77 HA 0.03 -0.02 0.38 -0.75 4.76 4.40 1wkwA1 ASN 77 HB2 0.11 0.16 0.11 -0.04 2.88 3.22 1wkwA1 ASN 77 HB3 0.07 -0.07 0.01 -0.04 2.79 2.76 1wkwA1 ASN 77 HD21 -0.01 -0.08 -0.03 -0.04 7.03 6.87 1wkwA1 ASN 77 HD22 0.05 -0.01 -0.05 -0.04 7.74 7.69 1wkwA1 HIS 78 H 0.03 0.41 -0.40 -0.55 8.41 7.90 1wkwA1 HIS 78 HA -0.04 0.19 1.00 -0.75 4.63 5.03 1wkwA1 HIS 78 HB2 -0.03 -0.08 0.15 -0.04 3.26 3.27 1wkwA1 HIS 78 HB3 -0.02 0.00 0.03 -0.04 3.20 3.17 1wkwA1 HIS 78 HD2 -0.03 -0.06 0.08 -0.04 6.97 6.91 1wkwA1 HIS 78 HE1 -0.02 -0.11 -0.01 -0.04 7.75 7.56 1wkwA1 ILE 79 H -0.28 0.47 -0.24 -0.55 8.25 7.65 1wkwA1 ILE 79 HA -0.18 0.14 1.01 -0.75 4.18 4.40 1wkwA1 ILE 79 HB -0.08 -0.09 0.05 -0.04 1.89 1.74 1wkwA1 ILE 79 HG12 -0.40 0.22 0.10 -0.04 1.49 1.36 1wkwA1 ILE 79 HG13 -0.30 0.09 -0.19 -0.04 1.21 0.77 1wkwA1 ILE 79 HG23 -0.57 0.03 -0.19 -0.04 0.93 0.16 1wkwA1 ILE 79 HD13 -0.44 -0.06 -0.08 -0.04 0.88 0.27 1wkwA1 GLN 80 H -0.00 0.09 0.08 -0.55 8.47 8.09 1wkwA1 GLN 80 HA -0.01 0.02 0.34 -0.75 4.36 3.97 1wkwA1 GLN 80 HB2 0.09 -0.04 -0.09 -0.04 2.15 2.07 1wkwA1 GLN 80 HB3 0.03 0.04 -0.11 -0.04 2.02 1.94 1wkwA1 GLN 80 HG2 -0.03 -0.01 0.07 -0.04 2.40 2.39 1wkwA1 GLN 80 HG3 -0.03 0.02 -0.03 -0.04 2.39 2.31 1wkwA1 GLN 80 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1wkwA1 GLN 80 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 1wkwA1 LEU 81 H 0.03 0.10 0.15 -0.55 8.37 8.10 1wkwA1 LEU 81 HA 0.08 0.17 0.57 -0.75 4.35 4.42 1wkwA1 LEU 81 HB2 0.05 -0.02 0.14 -0.04 1.64 1.78 1wkwA1 LEU 81 HB3 0.10 -0.15 0.05 -0.04 1.64 1.61 1wkwA1 LEU 81 HG 0.01 0.11 0.05 -0.04 1.64 1.78 1wkwA1 LEU 81 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 1wkwA1 LEU 81 HD23 0.11 0.01 0.03 -0.04 0.89 1.00 1wkwA1 SER 82 H 0.25 0.19 0.12 -0.55 8.46 8.47 1wkwA1 SER 82 HA 0.08 0.11 0.26 -0.75 4.49 4.18 1wkwA1 SER 82 HB2 -0.06 0.04 0.05 -0.04 3.95 3.94 1wkwA1 SER 82 HB3 0.12 -0.03 0.09 -0.04 3.93 4.07 1wkwA1 SER 83 H 0.09 0.00 -0.35 -0.55 8.46 7.66 1wkwA1 SER 83 HA 0.03 0.05 0.34 -0.75 4.49 4.15 1wkwA1 SER 83 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 1wkwA1 SER 83 HB3 0.05 -0.07 0.11 -0.04 3.93 3.98 1wkwA1 ASN 84 H 0.04 0.53 -0.36 -0.55 8.53 8.20 1wkwA1 ASN 84 HA 0.01 0.14 0.69 -0.75 4.76 4.86 1wkwA1 ASN 84 HB2 0.03 0.00 0.09 -0.04 2.88 2.96 1wkwA1 ASN 84 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 1wkwA1 ASN 84 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 1wkwA1 ASN 84 HD22 0.02 -0.08 0.06 -0.04 7.74 7.70 1wkwA1 LEU 85 H 0.00 0.40 -0.28 -0.55 8.37 7.95 1wkwA1 LEU 85 HA -0.01 0.05 0.53 -0.75 4.35 4.17 1wkwA1 LEU 85 HB2 -0.06 0.08 -0.02 -0.04 1.64 1.61 1wkwA1 LEU 85 HB3 -0.02 -0.01 0.00 -0.04 1.64 1.58 1wkwA1 LEU 85 HG -0.05 0.02 -0.18 -0.04 1.64 1.39 1wkwA1 LEU 85 HD13 -0.58 -0.01 -0.12 -0.04 0.93 0.18 1wkwA1 LEU 85 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.71 1wkwA1 MET 86 H 0.02 0.09 0.13 -0.55 8.47 8.16 1wkwA1 MET 86 HA 0.00 0.12 0.47 -0.75 4.52 4.36 1wkwA1 MET 86 HB2 0.01 -0.00 0.13 -0.04 2.15 2.25 1wkwA1 MET 86 HB3 0.02 -0.04 0.12 -0.04 2.03 2.09 1wkwA1 MET 86 HG2 0.01 0.11 -0.08 -0.04 2.63 2.63 1wkwA1 MET 86 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 1wkwA1 MET 86 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1wkwA1 PRO 87 HA -0.00 0.06 0.28 -0.51 4.44 4.27 1wkwA1 PRO 87 HB2 0.01 0.00 0.09 -0.04 2.28 2.34 1wkwA1 PRO 87 HB3 0.01 -0.21 -0.05 -0.04 2.02 1.74 1wkwA1 PRO 87 HG2 0.01 0.00 0.04 -0.04 2.03 2.05 1wkwA1 PRO 87 HG3 0.01 0.08 -0.03 -0.04 2.03 2.04 1wkwA1 PRO 87 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1wkwA1 PRO 87 HD3 0.00 0.33 0.27 -0.04 3.65 4.22 1wkwA1 GLY 88 H 0.01 0.91 0.47 -0.55 8.43 9.28 1wkwA1 GLY 88 HA2 0.06 -0.08 0.39 -0.51 4.01 3.88 1wkwA1 GLY 88 HA3 0.05 0.13 0.93 -0.51 4.01 4.61 1wkwA1 CYS 89 H -0.02 0.25 0.21 -0.55 8.50 8.39 1wkwA1 CYS 89 HA -0.02 0.17 0.78 -0.75 4.58 4.76 1wkwA1 CYS 89 HB2 -0.11 -0.09 0.08 -0.04 2.97 2.81 1wkwA1 CYS 89 HB3 -0.49 0.14 0.28 -0.04 2.97 2.86 1wkwA1 ASP 90 H -0.33 0.36 0.41 -0.55 8.40 8.29 1wkwA1 ASP 90 HA -0.18 0.18 0.98 -0.75 4.63 4.86 1wkwA1 ASP 90 HB2 -0.13 -0.08 -0.01 -0.04 2.71 2.45 1wkwA1 ASP 90 HB3 -0.11 0.17 0.18 -0.04 2.70 2.90 1wkwA1 TYR 91 H -0.14 0.31 0.44 -0.55 8.29 8.34 1wkwA1 TYR 91 HA 0.13 0.30 1.00 -0.75 4.56 5.23 1wkwA1 TYR 91 HB2 -0.38 -0.11 0.18 -0.04 3.06 2.71 1wkwA1 TYR 91 HB3 0.25 -0.00 0.09 -0.04 2.98 3.27 1wkwA1 TYR 91 HD2 0.08 -0.00 0.06 -0.04 7.15 7.25 1wkwA1 TYR 91 HE2 0.09 0.01 -0.11 -0.04 6.85 6.80 1wkwA1 SER 92 H 0.46 0.41 0.33 -0.55 8.46 9.11 1wkwA1 SER 92 HA 0.45 0.16 0.90 -0.75 4.49 5.24 1wkwA1 SER 92 HB2 0.18 -0.02 -0.02 -0.04 3.95 4.04 1wkwA1 SER 92 HB3 0.14 -0.01 -0.03 -0.04 3.93 4.00 1wkwA1 LEU 93 H 0.54 0.49 0.32 -0.55 8.37 9.16 1wkwA1 LEU 93 HA 0.53 0.43 1.29 -0.75 4.35 5.85 1wkwA1 LEU 93 HB2 0.31 -0.04 0.03 -0.04 1.64 1.90 1wkwA1 LEU 93 HB3 0.11 -0.08 0.23 -0.04 1.64 1.86 1wkwA1 LEU 93 HG 0.50 0.03 -0.20 -0.04 1.64 1.92 1wkwA1 LEU 93 HD13 0.43 0.08 -0.21 -0.04 0.93 1.19 1wkwA1 LEU 93 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.61 1wkwA1 PHE 94 H 0.67 0.50 0.34 -0.55 8.34 9.30 1wkwA1 PHE 94 HA 0.34 0.19 1.18 -0.75 4.62 5.57 1wkwA1 PHE 94 HB2 0.14 -0.02 -0.00 -0.04 3.15 3.22 1wkwA1 PHE 94 HB3 0.07 0.16 0.02 -0.04 3.06 3.26 1wkwA1 PHE 94 HD2 0.04 -0.04 -0.49 -0.04 7.28 6.75 1wkwA1 PHE 94 HE2 -0.14 0.02 -0.32 -0.04 7.38 6.89 1wkwA1 PHE 94 HZ -2.03 -0.02 -0.33 -0.04 7.32 4.90 1wkwA1 LYS 95 H -0.02 0.52 0.27 -0.55 8.42 8.64 1wkwA1 LYS 95 HA -0.79 0.05 0.55 -0.75 4.32 3.37 1wkwA1 LYS 95 HB2 -0.18 -0.02 0.17 -0.04 1.87 1.80 1wkwA1 LYS 95 HB3 -0.42 0.03 0.08 -0.04 1.79 1.44 1wkwA1 LYS 95 HG2 -1.48 -0.06 -0.01 -0.04 1.46 -0.13 1wkwA1 LYS 95 HG3 -0.69 0.01 0.02 -0.04 1.46 0.77 1wkwA1 LYS 95 HD2 -0.11 0.09 0.13 -0.04 1.69 1.75 1wkwA1 LYS 95 HD3 -0.24 -0.07 0.05 -0.04 1.68 1.37 1wkwA1 LYS 95 HE2 -0.15 -0.12 0.00 -0.04 2.99 2.69 1wkwA1 LYS 95 HE3 0.05 -0.06 -0.05 -0.04 2.99 2.89 1wkwA1 ASP 96 H -0.28 0.57 0.34 -0.55 8.40 8.48 1wkwA1 ASP 96 HA 0.04 -0.04 0.31 -0.75 4.63 4.18 1wkwA1 ASP 96 HB2 -0.11 0.02 -0.03 -0.04 2.71 2.55 1wkwA1 ASP 96 HB3 -0.11 -0.01 0.11 -0.04 2.70 2.65 1wkwA1 GLY 97 H 0.10 0.09 0.08 -0.55 8.43 8.15 1wkwA1 GLY 97 HA2 0.06 -0.04 0.34 -0.51 4.01 3.85 1wkwA1 GLY 97 HA3 0.02 0.19 0.71 -0.51 4.01 4.42 1wkwA1 ILE 98 H 0.09 0.73 -0.24 -0.55 8.25 8.29 1wkwA1 ILE 98 HA 0.06 0.03 0.95 -0.75 4.18 4.47 1wkwA1 ILE 98 HB 0.19 0.16 0.12 -0.04 1.89 2.31 1wkwA1 ILE 98 HG12 0.09 -0.12 -0.06 -0.04 1.49 1.36 1wkwA1 ILE 98 HG13 0.05 0.06 -0.22 -0.04 1.21 1.05 1wkwA1 ILE 98 HG23 0.22 -0.04 -0.24 -0.04 0.93 0.84 1wkwA1 ILE 98 HD13 0.10 -0.00 0.01 -0.04 0.88 0.95 1wkwA1 GLU 99 H -0.04 0.09 0.05 -0.55 8.60 8.15 1wkwA1 GLU 99 HA -0.51 0.15 0.44 -0.75 4.29 3.62 1wkwA1 GLU 99 HB2 -0.15 -0.08 0.05 -0.04 2.09 1.86 1wkwA1 GLU 99 HB3 -0.44 0.04 -0.08 -0.04 1.99 1.47 1wkwA1 GLU 99 HG2 -0.06 0.05 -0.08 -0.04 2.34 2.20 1wkwA1 GLU 99 HG3 0.02 -0.00 -0.09 -0.04 2.34 2.23 1wkwA1 PRO 100 HA -1.78 0.12 0.32 -0.51 4.44 2.58 1wkwA1 PRO 100 HB2 -0.83 0.01 0.06 -0.04 2.28 1.48 1wkwA1 PRO 100 HB3 -1.31 0.05 -0.05 -0.04 2.02 0.66 1wkwA1 PRO 100 HG2 -0.92 0.01 -0.08 -0.04 2.03 1.00 1wkwA1 PRO 100 HG3 -1.36 0.04 -0.04 -0.04 2.03 0.63 1wkwA1 PRO 100 HD2 -1.92 0.05 0.06 -0.04 3.68 1.83 1wkwA1 PRO 100 HD3 -1.82 0.21 0.09 -0.04 3.65 2.09 1wkwA1 MET 101 H -0.28 0.64 -0.20 -0.55 8.47 8.08 1wkwA1 MET 101 HA -0.19 0.16 0.59 -0.75 4.52 4.32 1wkwA1 MET 101 HB2 -0.13 -0.08 -0.03 -0.04 2.15 1.88 1wkwA1 MET 101 HB3 0.13 0.13 -0.34 -0.04 2.03 1.91 1wkwA1 MET 101 HG2 -0.14 -0.00 -0.30 -0.04 2.63 2.15 1wkwA1 MET 101 HG3 -0.01 -0.17 -0.31 -0.04 2.56 2.02 1wkwA1 MET 101 HE3 -0.12 0.01 -0.16 -0.04 2.10 1.79 1wkwA1 TRP 102 H -0.39 0.18 0.03 -0.55 7.97 7.24 1wkwA1 TRP 102 HA -0.17 0.10 0.21 -0.75 4.62 4.01 1wkwA1 TRP 102 HB2 -0.16 -0.07 0.04 -0.04 3.23 3.00 1wkwA1 TRP 102 HB3 -0.16 0.10 -0.11 -0.04 3.23 3.02 1wkwA1 TRP 102 HD1 -1.43 0.01 -0.11 -0.04 7.22 5.65 1wkwA1 TRP 102 HE1 -0.34 -0.00 -0.08 -0.04 10.20 9.74 1wkwA1 TRP 102 HE3 -0.22 -0.03 -0.02 -0.04 7.59 7.27 1wkwA1 TRP 102 HZ2 -0.17 -0.01 -0.05 -0.04 7.44 7.17 1wkwA1 TRP 102 HZ3 -0.24 0.00 -0.03 -0.04 7.13 6.82 1wkwA1 TRP 102 HH2 -0.23 0.02 -0.04 -0.04 7.19 6.90 1wkwA1 GLU 103 H 0.15 0.04 -0.17 -0.55 8.60 8.08 1wkwA1 GLU 103 HA 0.09 0.09 0.26 -0.75 4.29 3.99 1wkwA1 GLU 103 HB2 0.06 -0.02 -0.09 -0.04 2.09 1.99 1wkwA1 GLU 103 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 1wkwA1 GLU 103 HG2 0.07 0.04 -0.01 -0.04 2.34 2.40 1wkwA1 GLU 103 HG3 0.12 0.04 0.01 -0.04 2.34 2.47 1wkwA1 ASP 104 H 0.08 0.27 -0.68 -0.55 8.40 7.53 1wkwA1 ASP 104 HA 0.04 0.04 0.40 -0.75 4.63 4.36 1wkwA1 ASP 104 HB2 0.01 0.08 0.11 -0.04 2.71 2.86 1wkwA1 ASP 104 HB3 0.10 -0.02 0.09 -0.04 2.70 2.82 1wkwA1 GLU 105 H 0.05 0.17 0.24 -0.55 8.60 8.51 1wkwA1 GLU 105 HA 0.05 0.11 0.44 -0.75 4.29 4.13 1wkwA1 GLU 105 HB2 0.04 0.02 0.20 -0.04 2.09 2.30 1wkwA1 GLU 105 HB3 0.05 0.01 0.11 -0.04 1.99 2.11 1wkwA1 GLU 105 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 1wkwA1 GLU 105 HG3 0.03 0.01 0.09 -0.04 2.34 2.43 1wkwA1 LYS 106 H 0.09 0.02 -0.29 -0.55 8.42 7.68 1wkwA1 LYS 106 HA 0.10 0.20 0.71 -0.75 4.32 4.57 1wkwA1 LYS 106 HB2 0.15 0.01 -0.03 -0.04 1.87 1.95 1wkwA1 LYS 106 HB3 0.13 0.04 0.07 -0.04 1.79 1.99 1wkwA1 LYS 106 HG2 0.07 -0.12 -0.02 -0.04 1.46 1.34 1wkwA1 LYS 106 HG3 0.07 0.09 -0.04 -0.04 1.46 1.54 1wkwA1 LYS 106 HD2 0.06 0.04 -0.15 -0.04 1.69 1.60 1wkwA1 LYS 106 HD3 0.05 0.00 -0.07 -0.04 1.68 1.61 1wkwA1 LYS 106 HE2 0.05 0.05 -0.01 -0.04 2.99 3.03 1wkwA1 LYS 106 HE3 0.07 -0.01 0.01 -0.04 2.99 3.03 1wkwA1 ASN 107 H 0.15 0.27 -0.21 -0.55 8.53 8.20 1wkwA1 ASN 107 HA 0.28 0.18 0.88 -0.75 4.76 5.35 1wkwA1 ASN 107 HB2 0.24 0.26 0.10 -0.04 2.88 3.43 1wkwA1 ASN 107 HB3 0.29 -0.12 -0.08 -0.04 2.79 2.84 1wkwA1 ASN 107 HD21 0.07 0.18 -0.02 -0.04 7.03 7.21 1wkwA1 ASN 107 HD22 0.18 0.67 0.14 -0.04 7.74 8.69 1wkwA1 LYS 108 H 0.11 0.59 0.10 -0.55 8.42 8.67 1wkwA1 LYS 108 HA 0.06 0.02 0.34 -0.75 4.32 3.98 1wkwA1 LYS 108 HB2 0.06 0.16 0.01 -0.04 1.87 2.06 1wkwA1 LYS 108 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 1wkwA1 LYS 108 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.30 1wkwA1 LYS 108 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.39 1wkwA1 LYS 108 HD2 0.02 0.01 -0.03 -0.04 1.69 1.66 1wkwA1 LYS 108 HD3 0.02 0.03 -0.30 -0.04 1.68 1.38 1wkwA1 LYS 108 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1wkwA1 LYS 108 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1wkwA1 ARG 109 H 0.06 0.17 -0.24 -0.55 8.46 7.90 1wkwA1 ARG 109 HA -0.01 0.11 0.74 -0.75 4.34 4.42 1wkwA1 ARG 109 HB2 0.04 0.13 0.11 -0.04 1.90 2.13 1wkwA1 ARG 109 HB3 0.02 -0.15 0.21 -0.04 1.80 1.83 1wkwA1 ARG 109 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 1wkwA1 ARG 109 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1wkwA1 ARG 109 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1wkwA1 ARG 109 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 1wkwA1 GLY 110 H 0.10 0.57 -0.40 -0.55 8.43 8.16 1wkwA1 GLY 110 HA2 0.07 -0.23 0.28 -0.51 4.01 3.62 1wkwA1 GLY 110 HA3 0.13 0.32 0.44 -0.51 4.01 4.39 1wkwA1 GLY 111 H -0.03 0.45 0.27 -0.55 8.43 8.58 1wkwA1 GLY 111 HA2 -1.25 -0.06 0.80 -0.51 4.01 2.99 1wkwA1 GLY 111 HA3 -0.78 -0.02 0.31 -0.51 4.01 3.02 1wkwA1 ARG 112 H -1.13 0.64 0.37 -0.55 8.46 7.79 1wkwA1 ARG 112 HA -0.07 0.30 0.96 -0.75 4.34 4.78 1wkwA1 ARG 112 HB2 0.16 0.01 -0.18 -0.04 1.90 1.85 1wkwA1 ARG 112 HB3 -0.55 0.03 -0.29 -0.04 1.80 0.94 1wkwA1 ARG 112 HG2 -0.56 0.03 -0.06 -0.04 1.67 1.03 1wkwA1 ARG 112 HG3 -0.21 -0.07 -0.17 -0.04 1.67 1.18 1wkwA1 ARG 112 HD2 0.26 0.01 -0.22 -0.04 3.22 3.23 1wkwA1 ARG 112 HD3 0.09 0.01 -0.19 -0.04 3.22 3.09 1wkwA1 TRP 113 H 0.39 0.51 0.32 -0.55 7.97 8.64 1wkwA1 TRP 113 HA 0.21 0.14 0.84 -0.75 4.62 5.06 1wkwA1 TRP 113 HB2 0.21 -0.04 0.21 -0.04 3.23 3.57 1wkwA1 TRP 113 HB3 0.27 0.04 -0.04 -0.04 3.23 3.46 1wkwA1 TRP 113 HD1 0.07 0.05 -0.07 -0.04 7.22 7.23 1wkwA1 TRP 113 HE1 -0.21 0.17 0.03 -0.04 10.20 10.15 1wkwA1 TRP 113 HE3 0.17 0.12 -0.36 -0.04 7.59 7.47 1wkwA1 TRP 113 HZ2 -0.23 0.10 -0.35 -0.04 7.44 6.91 1wkwA1 TRP 113 HZ3 0.12 0.04 -0.29 -0.04 7.13 6.97 1wkwA1 TRP 113 HH2 0.05 -0.03 -0.31 -0.04 7.19 6.86 1wkwA1 LEU 114 H 0.28 0.52 0.28 -0.55 8.37 8.90 1wkwA1 LEU 114 HA 0.28 0.25 1.06 -0.75 4.35 5.19 1wkwA1 LEU 114 HB2 0.10 -0.01 -0.10 -0.04 1.64 1.59 1wkwA1 LEU 114 HB3 0.12 -0.02 0.10 -0.04 1.64 1.80 1wkwA1 LEU 114 HG 0.14 -0.02 -0.35 -0.04 1.64 1.37 1wkwA1 LEU 114 HD13 0.17 0.02 -0.14 -0.04 0.93 0.94 1wkwA1 LEU 114 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 1wkwA1 ILE 115 H 0.25 0.76 0.35 -0.55 8.25 9.05 1wkwA1 ILE 115 HA 0.13 0.13 0.87 -0.75 4.18 4.56 1wkwA1 ILE 115 HB 0.22 -0.09 0.25 -0.04 1.89 2.22 1wkwA1 ILE 115 HG12 0.32 0.08 -0.15 -0.04 1.49 1.70 1wkwA1 ILE 115 HG13 -0.04 -0.01 -0.11 -0.04 1.21 1.01 1wkwA1 ILE 115 HG23 0.07 0.00 -0.17 -0.04 0.93 0.80 1wkwA1 ILE 115 HD13 -0.04 0.03 -0.24 -0.04 0.88 0.60 1wkwA1 THR 116 H 0.12 0.20 0.05 -0.55 8.28 8.10 1wkwA1 THR 116 HA 0.11 0.19 0.88 -0.75 4.39 4.82 1wkwA1 THR 116 HB 0.07 0.10 -0.01 -0.04 4.32 4.44 1wkwA1 THR 116 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.17 1wkwA1 LEU 117 H 0.11 0.65 0.25 -0.55 8.37 8.83 1wkwA1 LEU 117 HA 0.11 0.11 0.78 -0.75 4.35 4.59 1wkwA1 LEU 117 HB2 0.10 0.07 -0.02 -0.04 1.64 1.75 1wkwA1 LEU 117 HB3 0.07 0.01 -0.04 -0.04 1.64 1.64 1wkwA1 LEU 117 HG 0.14 -0.03 -0.06 -0.04 1.64 1.65 1wkwA1 LEU 117 HD13 0.32 0.03 -0.34 -0.04 0.93 0.90 1wkwA1 LEU 117 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.81 1wkwA1 ASN 118 H 0.05 0.05 0.17 -0.55 8.53 8.25 1wkwA1 ASN 118 HA 0.04 0.32 0.82 -0.75 4.76 5.18 1wkwA1 ASN 118 HB2 0.03 -0.01 0.18 -0.04 2.88 3.05 1wkwA1 ASN 118 HB3 0.04 0.12 0.08 -0.04 2.79 2.99 1wkwA1 ASN 118 HD21 0.03 0.03 0.03 -0.04 7.03 7.07 1wkwA1 ASN 118 HD22 0.04 0.11 0.05 -0.04 7.74 7.89 1wkwA1 LYS 119 H 0.02 0.24 0.16 -0.55 8.42 8.29 1wkwA1 LYS 119 HA 0.02 0.12 0.38 -0.75 4.32 4.09 1wkwA1 LYS 119 HB2 0.02 -0.10 0.18 -0.04 1.87 1.92 1wkwA1 LYS 119 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 1wkwA1 LYS 119 HG2 0.02 -0.00 0.11 -0.04 1.46 1.55 1wkwA1 LYS 119 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1wkwA1 LYS 119 HD2 0.02 -0.05 0.07 -0.04 1.69 1.69 1wkwA1 LYS 119 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1wkwA1 LYS 119 HE2 0.01 -0.07 0.05 -0.04 2.99 2.95 1wkwA1 LYS 119 HE3 0.02 0.19 0.12 -0.04 2.99 3.28 1wkwA1 GLN 120 H 0.01 0.12 -0.06 -0.55 8.47 7.99 1wkwA1 GLN 120 HA 0.01 0.12 0.43 -0.75 4.36 4.15 1wkwA1 GLN 120 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 1wkwA1 GLN 120 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 1wkwA1 GLN 120 HG2 0.01 0.07 0.05 -0.04 2.40 2.48 1wkwA1 GLN 120 HG3 0.01 0.06 0.07 -0.04 2.39 2.48 1wkwA1 GLN 120 HE21 0.02 0.02 0.09 -0.04 6.97 7.05 1wkwA1 GLN 120 HE22 0.02 0.03 0.05 -0.04 7.69 7.75 1wkwA1 GLN 121 H 0.01 0.14 -0.34 -0.55 8.47 7.74 1wkwA1 GLN 121 HA -0.04 0.01 0.41 -0.75 4.36 3.98 1wkwA1 GLN 121 HB2 0.02 0.10 0.15 -0.04 2.15 2.37 1wkwA1 GLN 121 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.01 1wkwA1 GLN 121 HG2 -0.05 0.04 0.04 -0.04 2.40 2.39 1wkwA1 GLN 121 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 1wkwA1 GLN 121 HE21 0.19 0.08 -0.01 -0.04 6.97 7.19 1wkwA1 GLN 121 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1wkwA1 ARG 122 H 0.00 0.60 -0.49 -0.55 8.46 8.03 1wkwA1 ARG 122 HA 0.01 -0.06 0.51 -0.75 4.34 4.04 1wkwA1 ARG 122 HB2 0.02 -0.03 0.13 -0.04 1.90 1.98 1wkwA1 ARG 122 HB3 0.01 0.16 0.17 -0.04 1.80 2.09 1wkwA1 ARG 122 HG2 0.01 0.02 -0.19 -0.04 1.67 1.48 1wkwA1 ARG 122 HG3 0.02 -0.12 0.11 -0.04 1.67 1.64 1wkwA1 ARG 122 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 1wkwA1 ARG 122 HD3 0.01 0.17 0.05 -0.04 3.22 3.41 1wkwA1 ARG 123 H -0.01 0.40 -0.02 -0.55 8.46 8.28 1wkwA1 ARG 123 HA 0.00 0.13 0.63 -0.75 4.34 4.36 1wkwA1 ARG 123 HB2 0.00 0.00 0.09 -0.04 1.90 1.96 1wkwA1 ARG 123 HB3 -0.00 0.09 0.20 -0.04 1.80 2.04 1wkwA1 ARG 123 HG2 -0.01 0.02 -0.38 -0.04 1.67 1.26 1wkwA1 ARG 123 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 1wkwA1 ARG 123 HD2 0.00 0.00 0.01 -0.04 3.22 3.20 1wkwA1 ARG 123 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1wkwA1 SER 124 H -0.03 0.14 0.01 -0.55 8.46 8.02 1wkwA1 SER 124 HA -0.03 0.24 0.80 -0.75 4.49 4.75 1wkwA1 SER 124 HB2 -0.05 0.04 0.03 -0.04 3.95 3.93 1wkwA1 SER 124 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 1wkwA1 ASP 125 H -0.13 0.42 0.07 -0.55 8.40 8.20 1wkwA1 ASP 125 HA -0.30 0.31 1.24 -0.75 4.63 5.12 1wkwA1 ASP 125 HB2 -0.56 -0.02 0.06 -0.04 2.71 2.14 1wkwA1 ASP 125 HB3 -2.04 -0.00 0.00 -0.04 2.70 0.62 1wkwA1 LEU 126 H -0.08 0.56 0.18 -0.55 8.37 8.49 1wkwA1 LEU 126 HA 0.12 0.01 0.29 -0.75 4.35 4.03 1wkwA1 LEU 126 HB2 0.04 0.02 0.13 -0.04 1.64 1.79 1wkwA1 LEU 126 HB3 0.05 0.12 0.19 -0.04 1.64 1.96 1wkwA1 LEU 126 HG 0.11 -0.08 -0.30 -0.04 1.64 1.34 1wkwA1 LEU 126 HD13 0.11 -0.01 -0.07 -0.04 0.93 0.91 1wkwA1 LEU 126 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 1wkwA1 ASP 127 H 0.08 0.23 -0.14 -0.55 8.40 8.03 1wkwA1 ASP 127 HA 0.28 -0.03 0.42 -0.75 4.63 4.55 1wkwA1 ASP 127 HB2 0.11 0.07 0.04 -0.04 2.71 2.89 1wkwA1 ASP 127 HB3 0.19 0.06 -0.00 -0.04 2.70 2.91 1wkwA1 ARG 128 H 0.09 0.17 -0.16 -0.55 8.46 8.01 1wkwA1 ARG 128 HA 0.17 0.03 0.44 -0.75 4.34 4.22 1wkwA1 ARG 128 HB2 0.12 0.03 0.06 -0.04 1.90 2.07 1wkwA1 ARG 128 HB3 0.08 -0.00 0.10 -0.04 1.80 1.94 1wkwA1 ARG 128 HG2 -0.08 0.07 0.19 -0.04 1.67 1.81 1wkwA1 ARG 128 HG3 0.08 0.02 -0.01 -0.04 1.67 1.73 1wkwA1 ARG 128 HD2 0.03 -0.04 0.06 -0.04 3.22 3.23 1wkwA1 ARG 128 HD3 -0.03 0.09 0.13 -0.04 3.22 3.37 1wkwA1 PHE 129 H 0.21 0.78 -0.10 -0.55 8.34 8.68 1wkwA1 PHE 129 HA 0.09 0.07 0.37 -0.75 4.62 4.40 1wkwA1 PHE 129 HB2 0.17 0.09 0.01 -0.04 3.15 3.38 1wkwA1 PHE 129 HB3 0.18 -0.07 -0.10 -0.04 3.06 3.02 1wkwA1 PHE 129 HD2 0.07 -0.03 -0.10 -0.04 7.28 7.18 1wkwA1 PHE 129 HE2 0.02 0.10 -0.05 -0.04 7.38 7.42 1wkwA1 PHE 129 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.21 1wkwA1 TRP 130 H 0.52 0.70 -0.05 -0.55 7.97 8.59 1wkwA1 TRP 130 HA 0.21 -0.03 0.38 -0.75 4.62 4.42 1wkwA1 TRP 130 HB2 0.21 -0.01 0.10 -0.04 3.23 3.49 1wkwA1 TRP 130 HB3 0.20 0.10 0.16 -0.04 3.23 3.65 1wkwA1 TRP 130 HD1 0.23 0.02 -0.05 -0.04 7.22 7.37 1wkwA1 TRP 130 HE1 0.05 0.05 -0.04 -0.04 10.20 10.22 1wkwA1 TRP 130 HE3 0.19 0.01 -0.03 -0.04 7.59 7.73 1wkwA1 TRP 130 HZ2 0.16 0.01 -0.12 -0.04 7.44 7.44 1wkwA1 TRP 130 HZ3 0.15 -0.02 -0.29 -0.04 7.13 6.93 1wkwA1 TRP 130 HH2 0.14 0.14 -0.40 -0.04 7.19 7.03 1wkwA1 LEU 131 H 0.25 0.57 -0.18 -0.55 8.37 8.46 1wkwA1 LEU 131 HA -0.22 -0.00 0.46 -0.75 4.35 3.83 1wkwA1 LEU 131 HB2 0.15 0.01 0.11 -0.04 1.64 1.87 1wkwA1 LEU 131 HB3 0.10 0.13 0.16 -0.04 1.64 1.98 1wkwA1 LEU 131 HG -0.02 -0.00 -0.18 -0.04 1.64 1.40 1wkwA1 LEU 131 HD13 -0.49 -0.02 0.03 -0.04 0.93 0.40 1wkwA1 LEU 131 HD23 0.15 0.00 -0.03 -0.04 0.89 0.97 1wkwA1 GLU 132 H 0.08 0.62 -0.11 -0.55 8.60 8.64 1wkwA1 GLU 132 HA -0.05 0.00 0.38 -0.75 4.29 3.87 1wkwA1 GLU 132 HB2 0.09 0.11 0.11 -0.04 2.09 2.36 1wkwA1 GLU 132 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 1wkwA1 GLU 132 HG2 0.01 0.24 -0.18 -0.04 2.34 2.37 1wkwA1 GLU 132 HG3 0.00 -0.12 -0.15 -0.04 2.34 2.04 1wkwA1 THR 133 H -0.02 0.44 -0.35 -0.55 8.28 7.81 1wkwA1 THR 133 HA 0.07 0.01 0.36 -0.75 4.39 4.08 1wkwA1 THR 133 HB -0.45 0.18 0.12 -0.04 4.32 4.13 1wkwA1 THR 133 HG23 -0.09 -0.04 -0.13 -0.04 1.22 0.93 1wkwA1 LEU 134 H -0.55 0.53 -0.10 -0.55 8.37 7.70 1wkwA1 LEU 134 HA -0.57 -0.03 0.37 -0.75 4.35 3.36 1wkwA1 LEU 134 HB2 -0.43 0.25 0.23 -0.04 1.64 1.65 1wkwA1 LEU 134 HB3 -0.36 -0.06 -0.00 -0.04 1.64 1.17 1wkwA1 LEU 134 HG -1.44 0.19 0.09 -0.04 1.64 0.45 1wkwA1 LEU 134 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.61 1wkwA1 LEU 134 HD23 -0.38 -0.03 -0.00 -0.04 0.89 0.44 1wkwA1 LEU 135 H -0.34 0.56 -0.23 -0.55 8.37 7.81 1wkwA1 LEU 135 HA -0.55 -0.01 0.41 -0.75 4.35 3.44 1wkwA1 LEU 135 HB2 -0.19 0.14 0.09 -0.04 1.64 1.64 1wkwA1 LEU 135 HB3 -0.22 -0.04 0.01 -0.04 1.64 1.34 1wkwA1 LEU 135 HG -0.21 0.42 0.03 -0.04 1.64 1.84 1wkwA1 LEU 135 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1wkwA1 LEU 135 HD23 -0.38 -0.04 -0.06 -0.04 0.89 0.37 1wkwA1 CYS 136 H -0.25 0.56 -0.19 -0.55 8.50 8.08 1wkwA1 CYS 136 HA -0.35 -0.01 0.37 -0.75 4.58 3.83 1wkwA1 CYS 136 HB2 -0.14 0.15 0.13 -0.04 2.97 3.08 1wkwA1 CYS 136 HB3 -0.42 -0.11 -0.04 -0.04 2.97 2.35 1wkwA1 LEU 137 H -0.40 0.51 -0.29 -0.55 8.37 7.64 1wkwA1 LEU 137 HA -0.20 0.02 0.45 -0.75 4.35 3.87 1wkwA1 LEU 137 HB2 -0.77 0.13 0.17 -0.04 1.64 1.12 1wkwA1 LEU 137 HB3 -1.44 -0.02 -0.07 -0.04 1.64 0.06 1wkwA1 LEU 137 HG -0.29 0.17 -0.06 -0.04 1.64 1.42 1wkwA1 LEU 137 HD13 -0.21 -0.02 -0.02 -0.04 0.93 0.64 1wkwA1 LEU 137 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 1wkwA1 ILE 138 H -0.77 0.58 0.06 -0.55 8.25 7.57 1wkwA1 ILE 138 HA -0.49 0.06 0.44 -0.75 4.18 3.43 1wkwA1 ILE 138 HB -0.38 -0.06 0.03 -0.04 1.89 1.44 1wkwA1 ILE 138 HG12 -0.82 0.32 0.16 -0.04 1.49 1.11 1wkwA1 ILE 138 HG13 -0.58 0.05 -0.11 -0.04 1.21 0.54 1wkwA1 ILE 138 HG23 -1.01 0.00 -0.01 -0.04 0.93 -0.12 1wkwA1 ILE 138 HD13 -1.60 -0.04 -0.07 -0.04 0.88 -0.86 1wkwA1 GLY 139 H -0.35 0.55 -0.33 -0.55 8.43 7.76 1wkwA1 GLY 139 HA2 -0.14 0.06 0.54 -0.51 4.01 3.96 1wkwA1 GLY 139 HA3 -0.20 0.04 0.27 -0.51 4.01 3.61 1wkwA1 GLU 140 H -0.13 0.34 -0.55 -0.55 8.60 7.71 1wkwA1 GLU 140 HA -0.01 0.07 0.34 -0.75 4.29 3.92 1wkwA1 GLU 140 HB2 -0.01 0.11 0.13 -0.04 2.09 2.29 1wkwA1 GLU 140 HB3 0.04 -0.07 0.13 -0.04 1.99 2.05 1wkwA1 GLU 140 HG2 0.05 0.09 -0.37 -0.04 2.34 2.07 1wkwA1 GLU 140 HG3 0.06 -0.07 -0.04 -0.04 2.34 2.26 1wkwA1 SER 141 H -0.43 0.52 -0.03 -0.55 8.46 7.98 1wkwA1 SER 141 HA -0.18 0.16 0.48 -0.75 4.49 4.19 1wkwA1 SER 141 HB2 -0.71 -0.02 0.08 -0.04 3.95 3.25 1wkwA1 SER 141 HB3 -0.28 -0.02 0.14 -0.04 3.93 3.73 1wkwA1 PHE 142 H -0.05 0.23 -0.57 -0.55 8.34 7.40 1wkwA1 PHE 142 HA 0.18 0.24 0.87 -0.75 4.62 5.16 1wkwA1 PHE 142 HB2 0.13 -0.01 -0.16 -0.04 3.15 3.07 1wkwA1 PHE 142 HB3 0.26 -0.07 -0.02 -0.04 3.06 3.18 1wkwA1 PHE 142 HD2 0.06 0.04 -0.08 -0.04 7.28 7.26 1wkwA1 PHE 142 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.15 1wkwA1 PHE 142 HZ -0.13 -0.01 -0.10 -0.04 7.32 7.04 1wkwA1 ASP 143 H 0.08 0.26 -0.08 -0.55 8.40 8.12 1wkwA1 ASP 143 HA 0.02 0.14 0.33 -0.75 4.63 4.37 1wkwA1 ASP 143 HB2 0.06 0.12 -0.18 -0.04 2.71 2.67 1wkwA1 ASP 143 HB3 -0.09 -0.19 0.26 -0.04 2.70 2.64 1wkwA1 ASP 144 H -0.20 0.16 0.19 -0.55 8.40 8.00 1wkwA1 ASP 144 HA -0.08 0.13 0.35 -0.75 4.63 4.28 1wkwA1 ASP 144 HB2 -0.43 -0.01 0.09 -0.04 2.71 2.33 1wkwA1 ASP 144 HB3 -0.18 0.03 0.11 -0.04 2.70 2.61 1wkwA1 TYR 145 H -0.23 0.26 -0.30 -0.55 8.29 7.47 1wkwA1 TYR 145 HA 0.00 0.01 0.47 -0.75 4.56 4.29 1wkwA1 TYR 145 HB2 0.04 0.28 0.08 -0.04 3.06 3.43 1wkwA1 TYR 145 HB3 0.00 -0.05 0.17 -0.04 2.98 3.07 1wkwA1 TYR 145 HD2 -0.44 0.05 0.02 -0.04 7.15 6.74 1wkwA1 TYR 145 HE2 -0.30 -0.01 -0.06 -0.04 6.85 6.44 1wkwA1 SER 146 H 0.16 0.66 -0.63 -0.55 8.46 8.10 1wkwA1 SER 146 HA 0.36 0.01 0.37 -0.75 4.49 4.48 1wkwA1 SER 146 HB2 0.12 0.23 -0.02 -0.04 3.95 4.24 1wkwA1 SER 146 HB3 0.18 0.03 0.07 -0.04 3.93 4.17 1wkwA1 ASP 147 H 0.09 0.33 -0.57 -0.55 8.40 7.69 1wkwA1 ASP 147 HA 0.06 0.17 0.63 -0.75 4.63 4.74 1wkwA1 ASP 147 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 1wkwA1 ASP 147 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1wkwA1 ASP 148 H 0.12 0.35 -0.13 -0.55 8.40 8.20 1wkwA1 ASP 148 HA 0.09 0.10 0.55 -0.75 4.63 4.62 1wkwA1 ASP 148 HB2 0.12 0.23 0.12 -0.04 2.71 3.14 1wkwA1 ASP 148 HB3 0.10 -0.16 0.08 -0.04 2.70 2.67 1wkwA1 VAL 149 H 0.16 0.16 -0.56 -0.55 8.24 7.45 1wkwA1 VAL 149 HA 0.17 0.04 0.62 -0.75 4.13 4.20 1wkwA1 VAL 149 HB 0.26 0.18 0.04 -0.04 2.12 2.56 1wkwA1 VAL 149 HG13 0.21 -0.02 -0.11 -0.04 0.97 1.01 1wkwA1 VAL 149 HG23 0.29 -0.03 -0.03 -0.04 0.95 1.14 1wkwA1 CYS 150 H 0.18 0.85 0.47 -0.55 8.50 9.45 1wkwA1 CYS 150 HA 0.13 0.19 0.88 -0.75 4.58 5.01 1wkwA1 CYS 150 HB2 0.41 -0.02 -0.12 -0.04 2.97 3.19 1wkwA1 CYS 150 HB3 0.47 -0.05 -0.13 -0.04 2.97 3.22 1wkwA1 GLY 151 H -0.14 0.36 0.38 -0.55 8.43 8.48 1wkwA1 GLY 151 HA2 -0.14 0.10 0.49 -0.51 4.01 3.95 1wkwA1 GLY 151 HA3 -1.98 0.10 0.58 -0.51 4.01 2.20 1wkwA1 ALA 152 H -0.22 0.55 0.38 -0.55 8.40 8.57 1wkwA1 ALA 152 HA 0.06 0.24 1.14 -0.75 4.34 5.03 1wkwA1 ALA 152 HB3 0.09 -0.02 0.04 -0.04 1.41 1.47 1wkwA1 VAL 153 H 0.37 0.51 0.40 -0.55 8.24 8.97 1wkwA1 VAL 153 HA 0.31 0.19 1.02 -0.75 4.13 4.90 1wkwA1 VAL 153 HB 0.03 0.15 0.14 -0.04 2.12 2.39 1wkwA1 VAL 153 HG13 -0.20 0.02 -0.34 -0.04 0.97 0.41 1wkwA1 VAL 153 HG23 0.17 -0.02 -0.25 -0.04 0.95 0.80 1wkwA1 VAL 154 H -0.48 0.45 0.36 -0.55 8.24 8.02 1wkwA1 VAL 154 HA -0.13 0.26 1.19 -0.75 4.13 4.70 1wkwA1 VAL 154 HB -1.65 -0.03 0.08 -0.04 2.12 0.47 1wkwA1 VAL 154 HG13 -0.93 -0.00 0.12 -0.04 0.97 0.12 1wkwA1 VAL 154 HG23 -0.21 0.00 -0.06 -0.04 0.95 0.64 1wkwA1 ASN 155 H -0.03 0.77 0.37 -0.55 8.53 9.09 1wkwA1 ASN 155 HA -0.08 0.26 1.04 -0.75 4.76 5.22 1wkwA1 ASN 155 HB2 0.03 -0.08 0.15 -0.04 2.88 2.95 1wkwA1 ASN 155 HB3 0.00 0.03 -0.07 -0.04 2.79 2.71 1wkwA1 ASN 155 HD21 0.13 -0.00 -0.20 -0.04 7.03 6.92 1wkwA1 ASN 155 HD22 0.10 -0.03 -0.14 -0.04 7.74 7.63 1wkwA1 VAL 156 H -0.07 0.67 0.23 -0.55 8.24 8.52 1wkwA1 VAL 156 HA -0.01 0.03 0.76 -0.75 4.13 4.15 1wkwA1 VAL 156 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 1wkwA1 VAL 156 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 1wkwA1 VAL 156 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.76 1wkwA1 ARG 157 H 0.01 0.27 0.08 -0.55 8.46 8.27 1wkwA1 ARG 157 HA 0.02 0.10 0.80 -0.75 4.34 4.50 1wkwA1 ARG 157 HB2 0.03 0.29 -0.08 -0.04 1.90 2.09 1wkwA1 ARG 157 HB3 0.03 -0.09 -0.02 -0.04 1.80 1.67 1wkwA1 ARG 157 HG2 0.02 -0.09 -0.77 -0.04 1.67 0.79 1wkwA1 ARG 157 HG3 0.03 0.06 -0.16 -0.04 1.67 1.55 1wkwA1 ARG 157 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1wkwA1 ARG 157 HD3 0.03 0.05 0.01 -0.04 3.22 3.27 1wkwA1 ALA 158 H 0.02 0.21 0.10 -0.55 8.40 8.18 1wkwA1 ALA 158 HA 0.02 0.12 0.39 -0.75 4.34 4.11 1wkwA1 ALA 158 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1wkwA1 LYS 159 H 0.02 0.05 -0.28 -0.55 8.42 7.66 1wkwA1 LYS 159 HA 0.02 0.15 0.63 -0.75 4.32 4.37 1wkwA1 LYS 159 HB2 0.02 0.01 0.12 -0.04 1.87 1.99 1wkwA1 LYS 159 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1wkwA1 LYS 159 HG2 0.03 -0.07 -0.06 -0.04 1.46 1.31 1wkwA1 LYS 159 HG3 0.03 0.12 -0.30 -0.04 1.46 1.27 1wkwA1 LYS 159 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1wkwA1 LYS 159 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1wkwA1 LYS 159 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.92 1wkwA1 LYS 159 HE3 0.03 0.04 -0.08 -0.04 2.99 2.94 1wkwA1 GLY 160 H 0.03 0.29 -0.55 -0.55 8.43 7.65 1wkwA1 GLY 160 HA2 0.04 -0.12 0.22 -0.51 4.01 3.64 1wkwA1 GLY 160 HA3 0.04 0.20 0.70 -0.51 4.01 4.44 1wkwA1 ASP 161 H 0.05 0.05 0.03 -0.55 8.40 7.98 1wkwA1 ASP 161 HA 0.04 0.14 0.69 -0.75 4.63 4.75 1wkwA1 ASP 161 HB2 0.07 -0.09 0.03 -0.04 2.71 2.68 1wkwA1 ASP 161 HB3 0.05 0.05 0.15 -0.04 2.70 2.91 1wkwA1 LYS 162 H 0.06 0.49 0.41 -0.55 8.42 8.83 1wkwA1 LYS 162 HA 0.14 0.29 0.90 -0.75 4.32 4.90 1wkwA1 LYS 162 HB2 0.09 -0.02 0.01 -0.04 1.87 1.91 1wkwA1 LYS 162 HB3 0.14 -0.02 -0.05 -0.04 1.79 1.82 1wkwA1 LYS 162 HG2 0.11 -0.08 -0.09 -0.04 1.46 1.36 1wkwA1 LYS 162 HG3 0.10 0.22 0.08 -0.04 1.46 1.82 1wkwA1 LYS 162 HD2 0.07 -0.02 -0.12 -0.04 1.69 1.58 1wkwA1 LYS 162 HD3 0.07 0.13 -0.22 -0.04 1.68 1.61 1wkwA1 LYS 162 HE2 0.09 -0.03 -0.11 -0.04 2.99 2.90 1wkwA1 LYS 162 HE3 0.09 -0.04 -0.11 -0.04 2.99 2.89 1wkwA1 ILE 163 H 0.22 0.53 0.38 -0.55 8.25 8.83 1wkwA1 ILE 163 HA 0.26 0.27 1.03 -0.75 4.18 4.99 1wkwA1 ILE 163 HB 0.35 -0.02 0.05 -0.04 1.89 2.23 1wkwA1 ILE 163 HG12 0.32 0.01 -0.06 -0.04 1.49 1.72 1wkwA1 ILE 163 HG13 0.24 -0.14 -0.59 -0.04 1.21 0.68 1wkwA1 ILE 163 HG23 0.67 0.01 -0.09 -0.04 0.93 1.48 1wkwA1 ILE 163 HD13 0.44 -0.00 -0.13 -0.04 0.88 1.14 1wkwA1 ALA 164 H 0.42 0.44 0.34 -0.55 8.40 9.05 1wkwA1 ALA 164 HA 0.42 0.29 0.95 -0.75 4.34 5.25 1wkwA1 ALA 164 HB3 0.44 -0.02 -0.13 -0.04 1.41 1.66 1wkwA1 ILE 165 H 0.38 0.37 0.31 -0.55 8.25 8.77 1wkwA1 ILE 165 HA 0.19 0.21 1.10 -0.75 4.18 4.93 1wkwA1 ILE 165 HB 0.01 -0.07 0.16 -0.04 1.89 1.94 1wkwA1 ILE 165 HG12 -0.14 0.05 -0.07 -0.04 1.49 1.30 1wkwA1 ILE 165 HG13 -0.48 -0.06 -0.16 -0.04 1.21 0.47 1wkwA1 ILE 165 HG23 0.04 0.01 -0.16 -0.04 0.93 0.78 1wkwA1 ILE 165 HD13 -0.85 0.01 -0.07 -0.04 0.88 -0.07 1wkwA1 TRP 166 H 0.35 0.96 0.48 -0.55 7.97 9.21 1wkwA1 TRP 166 HA 0.21 0.22 1.01 -0.75 4.62 5.31 1wkwA1 TRP 166 HB2 0.09 -0.01 0.08 -0.04 3.23 3.35 1wkwA1 TRP 166 HB3 0.36 0.07 -0.06 -0.04 3.23 3.56 1wkwA1 TRP 166 HD1 0.25 -0.16 -0.57 -0.04 7.22 6.71 1wkwA1 TRP 166 HE1 0.27 -0.02 -0.22 -0.04 10.20 10.20 1wkwA1 TRP 166 HE3 0.34 0.04 -0.23 -0.04 7.59 7.69 1wkwA1 TRP 166 HZ2 -0.03 0.00 -0.18 -0.04 7.44 7.19 1wkwA1 TRP 166 HZ3 -0.22 -0.04 -0.63 -0.04 7.13 6.20 1wkwA1 TRP 166 HH2 -0.66 -0.09 -0.23 -0.04 7.19 6.18 1wkwA1 THR 167 H 0.27 0.54 0.38 -0.55 8.28 8.93 1wkwA1 THR 167 HA 0.22 0.26 1.15 -0.75 4.39 5.26 1wkwA1 THR 167 HB 0.14 0.05 0.00 -0.04 4.32 4.47 1wkwA1 THR 167 HG23 0.20 0.00 -0.27 -0.04 1.22 1.11 1wkwA1 THR 168 H 0.16 0.68 0.28 -0.55 8.28 8.84 1wkwA1 THR 168 HA 0.18 0.30 0.59 -0.75 4.39 4.71 1wkwA1 THR 168 HB 0.13 0.07 0.12 -0.04 4.32 4.60 1wkwA1 THR 168 HG23 0.09 -0.02 0.03 -0.04 1.22 1.28 1wkwA1 GLU 169 H 0.10 0.12 -0.13 -0.55 8.60 8.14 1wkwA1 GLU 169 HA 0.06 0.37 0.84 -0.75 4.29 4.81 1wkwA1 GLU 169 HB2 0.05 0.14 -0.17 -0.04 2.09 2.07 1wkwA1 GLU 169 HB3 0.05 -0.04 0.12 -0.04 1.99 2.08 1wkwA1 GLU 169 HG2 0.04 0.07 -0.07 -0.04 2.34 2.34 1wkwA1 GLU 169 HG3 0.04 -0.38 -0.18 -0.04 2.34 1.78 1wkwA1 CYS 170 H 0.06 0.69 0.17 -0.55 8.50 8.88 1wkwA1 CYS 170 HA 0.19 0.05 0.30 -0.75 4.58 4.36 1wkwA1 CYS 170 HB2 0.23 -0.06 -0.02 -0.04 2.97 3.08 1wkwA1 CYS 170 HB3 0.10 -0.04 -0.26 -0.04 2.97 2.73 1wkwA1 GLU 171 H 0.06 0.07 -0.59 -0.55 8.60 7.59 1wkwA1 GLU 171 HA 0.09 0.19 0.66 -0.75 4.29 4.48 1wkwA1 GLU 171 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 1wkwA1 GLU 171 HB3 0.03 0.01 -0.04 -0.04 1.99 1.95 1wkwA1 GLU 171 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1wkwA1 GLU 171 HG3 0.03 -0.05 0.11 -0.04 2.34 2.39 1wkwA1 ASN 172 H 0.05 0.50 -0.36 -0.55 8.53 8.17 1wkwA1 ASN 172 HA 0.01 0.16 0.74 -0.75 4.76 4.91 1wkwA1 ASN 172 HB2 0.01 0.21 0.23 -0.04 2.88 3.29 1wkwA1 ASN 172 HB3 0.01 -0.16 0.18 -0.04 2.79 2.77 1wkwA1 ASN 172 HD21 0.04 0.07 -0.01 -0.04 7.03 7.08 1wkwA1 ASN 172 HD22 0.05 -0.02 0.04 -0.04 7.74 7.77 1wkwA1 ARG 173 H -0.01 0.45 -0.22 -0.55 8.46 8.13 1wkwA1 ARG 173 HA -0.86 0.06 0.26 -0.75 4.34 3.06 1wkwA1 ARG 173 HB2 0.04 0.12 0.05 -0.04 1.90 2.06 1wkwA1 ARG 173 HB3 -0.08 -0.00 0.08 -0.04 1.80 1.76 1wkwA1 ARG 173 HG2 -0.33 -0.06 -0.35 -0.04 1.67 0.89 1wkwA1 ARG 173 HG3 -0.52 0.02 -0.01 -0.04 1.67 1.12 1wkwA1 ARG 173 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 1wkwA1 ARG 173 HD3 0.06 0.06 -0.00 -0.04 3.22 3.29 1wkwA1 GLU 174 H -0.12 0.14 -0.17 -0.55 8.60 7.91 1wkwA1 GLU 174 HA -0.18 0.10 0.40 -0.75 4.29 3.86 1wkwA1 GLU 174 HB2 -0.05 0.04 0.09 -0.04 2.09 2.13 1wkwA1 GLU 174 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.95 1wkwA1 GLU 174 HG2 -0.21 -0.01 -0.15 -0.04 2.34 1.93 1wkwA1 GLU 174 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 1wkwA1 ALA 175 H -0.11 0.13 -0.16 -0.55 8.40 7.71 1wkwA1 ALA 175 HA -0.64 0.07 0.48 -0.75 4.34 3.49 1wkwA1 ALA 175 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 1wkwA1 VAL 176 H -0.23 0.60 -0.11 -0.55 8.24 7.95 1wkwA1 VAL 176 HA -0.06 0.04 0.35 -0.75 4.13 3.70 1wkwA1 VAL 176 HB -0.71 0.01 -0.00 -0.04 2.12 1.38 1wkwA1 VAL 176 HG13 -0.90 -0.02 -0.24 -0.04 0.97 -0.23 1wkwA1 VAL 176 HG23 -0.24 0.06 -0.12 -0.04 0.95 0.61 1wkwA1 THR 177 H -0.33 0.87 -0.04 -0.55 8.28 8.23 1wkwA1 THR 177 HA 0.14 -0.03 0.38 -0.75 4.39 4.13 1wkwA1 THR 177 HB -0.10 -0.05 0.03 -0.04 4.32 4.16 1wkwA1 THR 177 HG23 -0.36 0.02 0.04 -0.04 1.22 0.88 1wkwA1 HIS 178 H -0.19 0.41 -0.32 -0.55 8.41 7.76 1wkwA1 HIS 178 HA -0.20 0.02 0.40 -0.75 4.63 4.10 1wkwA1 HIS 178 HB2 -0.63 0.14 0.16 -0.04 3.26 2.89 1wkwA1 HIS 178 HB3 -0.51 0.09 0.15 -0.04 3.20 2.88 1wkwA1 HIS 178 HD2 0.16 0.02 -0.19 -0.04 6.97 6.92 1wkwA1 HIS 178 HE1 0.10 0.01 -0.03 -0.04 7.75 7.78 1wkwA1 ILE 179 H -0.14 0.50 -0.16 -0.55 8.25 7.90 1wkwA1 ILE 179 HA -0.63 0.03 0.35 -0.75 4.18 3.17 1wkwA1 ILE 179 HB -0.07 0.08 0.09 -0.04 1.89 1.95 1wkwA1 ILE 179 HG12 -0.65 -0.05 -0.09 -0.04 1.49 0.67 1wkwA1 ILE 179 HG13 -0.11 0.07 0.07 -0.04 1.21 1.20 1wkwA1 ILE 179 HG23 -0.79 -0.02 -0.21 -0.04 0.93 -0.13 1wkwA1 ILE 179 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.72 1wkwA1 GLY 180 H -0.42 0.52 -0.21 -0.55 8.43 7.77 1wkwA1 GLY 180 HA2 -1.51 -0.01 0.31 -0.51 4.01 2.29 1wkwA1 GLY 180 HA3 -2.09 0.02 0.23 -0.51 4.01 1.66 1wkwA1 ARG 181 H -0.42 0.53 -0.22 -0.55 8.46 7.80 1wkwA1 ARG 181 HA -0.26 -0.08 0.33 -0.75 4.34 3.57 1wkwA1 ARG 181 HB2 -0.29 0.14 0.18 -0.04 1.90 1.88 1wkwA1 ARG 181 HB3 -0.19 -0.02 0.00 -0.04 1.80 1.56 1wkwA1 ARG 181 HG2 -0.16 -0.12 0.04 -0.04 1.67 1.39 1wkwA1 ARG 181 HG3 -0.23 0.23 0.13 -0.04 1.67 1.76 1wkwA1 ARG 181 HD2 -0.19 0.02 0.01 -0.04 3.22 3.01 1wkwA1 ARG 181 HD3 -0.11 -0.03 -0.00 -0.04 3.22 3.03 1wkwA1 VAL 182 H -0.24 0.55 -0.02 -0.55 8.24 7.97 1wkwA1 VAL 182 HA -0.05 0.02 0.38 -0.75 4.13 3.72 1wkwA1 VAL 182 HB 0.34 0.01 0.12 -0.04 2.12 2.55 1wkwA1 VAL 182 HG13 0.12 0.06 -0.02 -0.04 0.97 1.09 1wkwA1 VAL 182 HG23 -0.15 0.07 0.08 -0.04 0.95 0.91 1wkwA1 TYR 183 H 0.06 0.64 -0.12 -0.55 8.29 8.32 1wkwA1 TYR 183 HA 0.06 0.01 0.36 -0.75 4.56 4.24 1wkwA1 TYR 183 HB2 -0.08 0.04 0.07 -0.04 3.06 3.05 1wkwA1 TYR 183 HB3 -0.31 0.06 0.14 -0.04 2.98 2.84 1wkwA1 TYR 183 HD2 -0.04 -0.00 -0.06 -0.04 7.15 7.00 1wkwA1 TYR 183 HE2 0.08 0.01 -0.14 -0.04 6.85 6.76 1wkwA1 LYS 184 H -0.22 0.78 0.01 -0.55 8.42 8.44 1wkwA1 LYS 184 HA -0.39 -0.04 0.37 -0.75 4.32 3.50 1wkwA1 LYS 184 HB2 -0.26 -0.11 0.09 -0.04 1.87 1.54 1wkwA1 LYS 184 HB3 -0.22 0.12 0.13 -0.04 1.79 1.78 1wkwA1 LYS 184 HG2 -0.13 0.08 -0.25 -0.04 1.46 1.11 1wkwA1 LYS 184 HG3 -0.16 -0.01 -0.01 -0.04 1.46 1.23 1wkwA1 LYS 184 HD2 -0.11 -0.13 0.01 -0.04 1.69 1.43 1wkwA1 LYS 184 HD3 -0.13 -0.15 -0.01 -0.04 1.68 1.34 1wkwA1 LYS 184 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 1wkwA1 LYS 184 HE3 -0.06 0.18 -0.06 -0.04 2.99 3.01 1wkwA1 GLU 185 H -0.12 0.58 -0.31 -0.55 8.60 8.20 1wkwA1 GLU 185 HA -0.09 0.01 0.48 -0.75 4.29 3.95 1wkwA1 GLU 185 HB2 -0.08 -0.05 0.10 -0.04 2.09 2.01 1wkwA1 GLU 185 HB3 -0.06 0.14 0.17 -0.04 1.99 2.20 1wkwA1 GLU 185 HG2 -0.04 0.03 -0.15 -0.04 2.34 2.13 1wkwA1 GLU 185 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.27 1wkwA1 ARG 186 H -0.06 0.57 -0.02 -0.55 8.46 8.40 1wkwA1 ARG 186 HA -0.03 0.03 0.51 -0.75 4.34 4.10 1wkwA1 ARG 186 HB2 0.05 0.05 0.16 -0.04 1.90 2.11 1wkwA1 ARG 186 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 1wkwA1 ARG 186 HG2 -0.00 0.04 0.01 -0.04 1.67 1.67 1wkwA1 ARG 186 HG3 0.02 -0.08 -0.09 -0.04 1.67 1.48 1wkwA1 ARG 186 HD2 -0.04 -0.00 0.03 -0.04 3.22 3.17 1wkwA1 ARG 186 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.12 1wkwA1 LEU 187 H -0.23 0.47 -0.20 -0.55 8.37 7.86 1wkwA1 LEU 187 HA -0.17 0.04 0.41 -0.75 4.35 3.88 1wkwA1 LEU 187 HB2 -0.48 0.08 0.08 -0.04 1.64 1.28 1wkwA1 LEU 187 HB3 -0.98 -0.10 0.04 -0.04 1.64 0.56 1wkwA1 LEU 187 HG -0.70 0.22 -0.06 -0.04 1.64 1.06 1wkwA1 LEU 187 HD13 -0.94 -0.04 -0.11 -0.04 0.93 -0.20 1wkwA1 LEU 187 HD23 -0.30 -0.03 -0.06 -0.04 0.89 0.45 1wkwA1 GLY 188 H -0.10 0.27 -0.50 -0.55 8.43 7.55 1wkwA1 GLY 188 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 1wkwA1 GLY 188 HA3 0.02 0.04 0.33 -0.51 4.01 3.88 1wkwA1 LEU 189 H -0.10 0.04 -0.38 -0.55 8.37 7.38 1wkwA1 LEU 189 HA 0.11 0.09 0.45 -0.75 4.35 4.24 1wkwA1 LEU 189 HB2 0.08 -0.01 0.02 -0.04 1.64 1.69 1wkwA1 LEU 189 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 1wkwA1 LEU 189 HG -0.15 0.06 -0.00 -0.04 1.64 1.51 1wkwA1 LEU 189 HD13 -0.03 -0.01 -0.31 -0.04 0.93 0.54 1wkwA1 LEU 189 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.52 1wkwA1 PRO 190 HA 0.01 0.13 0.43 -0.51 4.44 4.49 1wkwA1 PRO 190 HB2 0.02 -0.06 0.15 -0.04 2.28 2.35 1wkwA1 PRO 190 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1wkwA1 PRO 190 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 1wkwA1 PRO 190 HG3 0.03 0.10 0.12 -0.04 2.03 2.24 1wkwA1 PRO 190 HD2 0.07 0.03 0.18 -0.04 3.68 3.92 1wkwA1 PRO 190 HD3 0.07 0.20 0.23 -0.04 3.65 4.11 1wkwA1 PRO 191 HA -0.03 0.10 0.34 -0.51 4.44 4.34 1wkwA1 PRO 191 HB2 -0.01 -0.02 0.00 -0.04 2.28 2.21 1wkwA1 PRO 191 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 1wkwA1 PRO 191 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 1wkwA1 PRO 191 HG3 -0.03 0.12 0.07 -0.04 2.03 2.15 1wkwA1 PRO 191 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 1wkwA1 PRO 191 HD3 -0.01 0.27 0.12 -0.04 3.65 4.00 1wkwA1 LYS 192 H 0.00 0.08 -0.46 -0.55 8.42 7.49 1wkwA1 LYS 192 HA 0.00 0.07 0.43 -0.75 4.32 4.07 1wkwA1 LYS 192 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1wkwA1 LYS 192 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1wkwA1 LYS 192 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1wkwA1 LYS 192 HG3 0.01 0.09 -0.34 -0.04 1.46 1.18 1wkwA1 LYS 192 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1wkwA1 LYS 192 HD3 0.01 0.00 -0.03 -0.04 1.68 1.62 1wkwA1 LYS 192 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1wkwA1 LYS 192 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1wkwA1 ILE 193 H 0.00 0.60 -0.23 -0.55 8.25 8.07 1wkwA1 ILE 193 HA 0.02 0.04 0.66 -0.75 4.18 4.15 1wkwA1 ILE 193 HB 0.01 0.12 0.07 -0.04 1.89 2.05 1wkwA1 ILE 193 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.44 1wkwA1 ILE 193 HG13 0.02 -0.08 -0.03 -0.04 1.21 1.08 1wkwA1 ILE 193 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 1wkwA1 ILE 193 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1wkwA1 VAL 194 H 0.03 0.19 0.18 -0.55 8.24 8.08 1wkwA1 VAL 194 HA 0.03 -0.12 0.60 -0.75 4.13 3.89 1wkwA1 VAL 194 HB 0.05 0.07 0.06 -0.04 2.12 2.26 1wkwA1 VAL 194 HG13 0.08 -0.07 -0.09 -0.04 0.97 0.85 1wkwA1 VAL 194 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 1wkwA1 ILE 195 H 0.10 -0.27 0.25 -0.55 8.25 7.77 1wkwA1 ILE 195 HA 0.13 0.29 0.99 -0.75 4.18 4.84 1wkwA1 ILE 195 HB 0.23 0.24 0.11 -0.04 1.89 2.44 1wkwA1 ILE 195 HG12 -0.02 -0.19 0.07 -0.04 1.49 1.32 1wkwA1 ILE 195 HG13 0.26 -0.12 -0.10 -0.04 1.21 1.22 1wkwA1 ILE 195 HG23 0.02 0.04 -0.16 -0.04 0.93 0.79 1wkwA1 ILE 195 HD13 -0.10 0.04 -0.08 -0.04 0.88 0.70 1wkwA1 GLY 196 H 0.19 0.25 0.23 -0.55 8.43 8.56 1wkwA1 GLY 196 HA2 0.25 0.25 1.09 -0.51 4.01 5.09 1wkwA1 GLY 196 HA3 0.10 0.05 0.34 -0.51 4.01 3.99 1wkwA1 TYR 197 H -0.06 0.57 0.37 -0.55 8.29 8.62 1wkwA1 TYR 197 HA -0.48 0.35 1.07 -0.75 4.56 4.75 1wkwA1 TYR 197 HB2 -2.94 -0.01 -0.10 -0.04 3.06 -0.02 1wkwA1 TYR 197 HB3 -0.73 -0.17 0.15 -0.04 2.98 2.20 1wkwA1 TYR 197 HD2 -1.21 -0.07 -0.30 -0.04 7.15 5.53 1wkwA1 TYR 197 HE2 -0.24 0.04 -0.25 -0.04 6.85 6.36 1wkwA1 GLN 198 H -0.81 0.63 0.36 -0.55 8.47 8.10 1wkwA1 GLN 198 HA -0.42 0.12 1.15 -0.75 4.36 4.45 1wkwA1 GLN 198 HB2 -0.37 -0.02 -0.09 -0.04 2.15 1.64 1wkwA1 GLN 198 HB3 -0.28 0.22 0.09 -0.04 2.02 2.02 1wkwA1 GLN 198 HG2 -0.17 0.01 -0.43 -0.04 2.40 1.77 1wkwA1 GLN 198 HG3 -0.24 -0.02 -0.15 -0.04 2.39 1.94 1wkwA1 GLN 198 HE21 -0.05 -0.00 -0.15 -0.04 6.97 6.73 1wkwA1 GLN 198 HE22 -0.08 -0.00 -0.29 -0.04 7.69 7.28 1wkwA1 SER 199 H -0.38 0.20 0.19 -0.55 8.46 7.92 1wkwA1 SER 199 HA -0.55 0.12 0.80 -0.75 4.49 4.11 1wkwA1 SER 199 HB2 -0.21 0.01 0.05 -0.04 3.95 3.75 1wkwA1 SER 199 HB3 -0.26 -0.01 0.14 -0.04 3.93 3.76 1wkwA1 HIS 200 H -0.63 0.56 0.32 -0.55 8.41 8.11 1wkwA1 HIS 200 HA -0.56 0.02 0.36 -0.75 4.63 3.70 1wkwA1 HIS 200 HB2 -0.40 0.19 0.04 -0.04 3.26 3.05 1wkwA1 HIS 200 HB3 -1.10 -0.06 -0.02 -0.04 3.20 1.98 1wkwA1 HIS 200 HD2 -0.25 0.20 -0.26 -0.04 6.97 6.61 1wkwA1 HIS 200 HE1 -1.76 -0.03 -0.24 -0.04 7.75 5.68 1wkwA1 ALA 201 H -0.25 0.20 -0.13 -0.55 8.40 7.67 1wkwA1 ALA 201 HA -0.32 0.07 0.34 -0.75 4.34 3.67 1wkwA1 ALA 201 HB3 -0.16 0.03 0.06 -0.04 1.41 1.30 1wkwA1 ASP 202 H -0.29 0.26 -0.62 -0.55 8.40 7.20 1wkwA1 ASP 202 HA -0.19 0.19 0.71 -0.75 4.63 4.58 1wkwA1 ASP 202 HB2 -0.22 0.04 0.04 -0.04 2.71 2.52 1wkwA1 ASP 202 HB3 -0.17 -0.01 0.11 -0.04 2.70 2.59 1wkwA1 THR 203 H -0.40 0.52 -0.23 -0.55 8.28 7.61 1wkwA1 THR 203 HA -0.22 -0.12 0.34 -0.75 4.39 3.64 1wkwA1 THR 203 HB -0.26 -0.06 0.03 -0.04 4.32 3.99 1wkwA1 THR 203 HG23 -0.72 0.22 0.14 -0.04 1.22 0.83 1wkwA1 ALA 204 H -0.12 -0.03 0.13 -0.55 8.40 7.84 1wkwA1 ALA 204 HA -0.10 0.05 0.28 -0.75 4.34 3.82 1wkwA1 ALA 204 HB3 -0.06 -0.06 -0.08 -0.04 1.41 1.17 1wkwA1 THR 205 H -0.07 -0.19 0.14 -0.55 8.28 7.61 1wkwA1 THR 205 HA -0.06 0.17 0.68 -0.75 4.39 4.42 1wkwA1 THR 205 HB -0.10 0.04 -0.05 -0.04 4.32 4.17 1wkwA1 THR 205 HG23 -0.05 -0.02 -0.14 -0.04 1.22 0.96 1wkwA1 LYS 206 H -0.05 -0.17 0.05 -0.55 8.42 7.69 1wkwA1 LYS 206 HA -0.03 0.17 0.51 -0.75 4.32 4.22 1wkwA1 LYS 206 HB2 -0.04 0.05 0.10 -0.04 1.87 1.94 1wkwA1 LYS 206 HB3 -0.04 -0.19 0.14 -0.04 1.79 1.66 1wkwA1 LYS 206 HG2 -0.03 0.04 -0.00 -0.04 1.46 1.43 1wkwA1 LYS 206 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 1wkwA1 LYS 206 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1wkwA1 LYS 206 HD3 -0.02 0.12 -0.58 -0.04 1.68 1.15 1wkwA1 LYS 206 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1wkwA1 LYS 206 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1wkwA1 SER 207 H -0.03 0.09 -0.18 -0.55 8.46 7.79 1wkwA1 SER 207 HA -0.02 0.13 0.40 -0.75 4.49 4.26 1wkwA1 SER 207 HB2 -0.02 -0.05 0.05 -0.04 3.95 3.90 1wkwA1 SER 207 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1wkwA1 GLY 208 H -0.02 0.25 -0.08 -0.55 8.43 8.03 1wkwA1 GLY 208 HA2 -0.02 0.08 0.37 -0.51 4.01 3.93 1wkwA1 GLY 208 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 1wkwA1 SER 209 H -0.03 0.85 0.04 -0.55 8.46 8.78 1wkwA1 SER 209 HA -0.03 0.07 0.30 -0.75 4.49 4.08 1wkwA1 SER 209 HB2 -0.05 0.16 0.14 -0.04 3.95 4.15 1wkwA1 SER 209 HB3 -0.04 -0.11 0.02 -0.04 3.93 3.76 1wkwA1 THR 210 H -0.03 -0.12 -1.12 -0.55 8.28 6.46 1wkwA1 THR 210 HA -0.03 -0.08 0.31 -0.75 4.39 3.84 1wkwA1 THR 210 HB -0.03 0.02 -0.02 -0.04 4.32 4.24 1wkwA1 THR 210 HG23 -0.03 -0.04 -0.24 -0.04 1.22 0.87 1wkwA1 THR 211 H -0.04 0.05 0.12 -0.55 8.28 7.86 1wkwA1 THR 211 HA -0.09 0.17 0.61 -0.75 4.39 4.33 1wkwA1 THR 211 HB -0.08 0.02 0.05 -0.04 4.32 4.27 1wkwA1 THR 211 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.17 1wkwA1 LYS 212 H -0.12 0.22 0.16 -0.55 8.42 8.13 1wkwA1 LYS 212 HA -0.07 0.15 0.79 -0.75 4.32 4.44 1wkwA1 LYS 212 HB2 -0.10 0.02 -0.05 -0.04 1.87 1.71 1wkwA1 LYS 212 HB3 -0.08 -0.04 0.08 -0.04 1.79 1.71 1wkwA1 LYS 212 HG2 -0.05 0.11 -0.30 -0.04 1.46 1.17 1wkwA1 LYS 212 HG3 -0.07 0.08 -0.78 -0.04 1.46 0.65 1wkwA1 LYS 212 HD2 -0.06 0.01 -0.07 -0.04 1.69 1.52 1wkwA1 LYS 212 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.49 1wkwA1 LYS 212 HE2 -0.05 0.17 -0.06 -0.04 2.99 3.01 1wkwA1 LYS 212 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 1wkwA1 ASN 213 H -0.08 0.16 0.13 -0.55 8.53 8.20 1wkwA1 ASN 213 HA -0.18 0.24 1.05 -0.75 4.76 5.12 1wkwA1 ASN 213 HB2 -0.04 0.01 0.03 -0.04 2.88 2.84 1wkwA1 ASN 213 HB3 -0.06 -0.05 0.20 -0.04 2.79 2.84 1wkwA1 ASN 213 HD21 0.01 0.04 -0.05 -0.04 7.03 6.98 1wkwA1 ASN 213 HD22 0.00 0.03 -0.01 -0.04 7.74 7.73 1wkwA1 ARG 214 H -0.27 0.65 0.48 -0.55 8.46 8.78 1wkwA1 ARG 214 HA -0.37 0.12 0.61 -0.75 4.34 3.95 1wkwA1 ARG 214 HB2 -0.58 -0.05 0.06 -0.04 1.90 1.30 1wkwA1 ARG 214 HB3 -1.04 0.02 0.05 -0.04 1.80 0.80 1wkwA1 ARG 214 HG2 -0.30 -0.08 0.11 -0.04 1.67 1.37 1wkwA1 ARG 214 HG3 -0.26 0.00 0.00 -0.04 1.67 1.37 1wkwA1 ARG 214 HD2 -0.29 0.02 0.02 -0.04 3.22 2.93 1wkwA1 ARG 214 HD3 -0.25 0.04 -0.08 -0.04 3.22 2.89 1wkwA1 PHE 215 H -0.17 0.19 0.23 -0.55 8.34 8.04 1wkwA1 PHE 215 HA 0.01 0.24 0.77 -0.75 4.62 4.89 1wkwA1 PHE 215 HB2 -0.35 -0.07 -0.06 -0.04 3.15 2.63 1wkwA1 PHE 215 HB3 0.11 0.01 0.04 -0.04 3.06 3.19 1wkwA1 PHE 215 HD2 -0.41 -0.00 -0.04 -0.04 7.28 6.78 1wkwA1 PHE 215 HE2 -0.17 0.06 -0.06 -0.04 7.38 7.16 1wkwA1 PHE 215 HZ -0.09 0.01 -0.07 -0.04 7.32 7.12 1wkwA1 VAL 216 H 0.31 0.33 0.17 -0.55 8.24 8.50 1wkwA1 VAL 216 HA 0.39 0.29 0.89 -0.75 4.13 4.95 1wkwA1 VAL 216 HB 0.13 -0.07 -0.05 -0.04 2.12 2.10 1wkwA1 VAL 216 HG13 0.10 0.02 -0.20 -0.04 0.97 0.84 1wkwA1 VAL 216 HG23 0.10 0.01 -0.05 -0.04 0.95 0.98 1wkwA1 VAL 217 H 0.25 0.53 0.21 -0.55 8.24 8.68 1wkwA1 VAL 217 HA 0.04 0.19 0.49 -0.75 4.13 4.11 1wkwA1 VAL 217 HB -0.13 0.05 0.02 -0.04 2.12 2.02 1wkwA1 VAL 217 HG13 0.05 -0.01 -0.25 -0.04 0.97 0.72 1wkwA1 VAL 217 HG23 -0.41 -0.01 -0.13 -0.04 0.95 0.36